Molecule SMILES: CC1[NH2+]C(C1C)C([O-])=O
Rotational constants A, B, C (GHz): 2.81944, 1.16399, 0.91647
Dipole moment mu (Debye): 5.3327
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1310.7749
Zero-point vibrational energy (Hartree): 0.171002
Internal energy at 0 K (Hartree): -440.313025
Internal energy at 298.15 K (Hartree): -440.303759
Enthalpy at 298.15 K (Hartree): -440.302815
Free energy at 298.15 K (Hartree): -440.347418
Heat capacity at 298.15 K (cal/mol K): 34.295
Atomization energy at 0 K (kcal/mol): -1892.7999498391
Atomization energy at 298.15 K (kcal/mol): -1904.7602713791
Atomization enthalpy at 298.15 K (kcal/mol): -1916.0221754021
Atomization free energy at 298.15 K (kcal/mol): -1757.8773572221