Molecule SMILES: CC(C1[NH2+]C1C)C([O-])=O
Rotational constants A, B, C (GHz): 2.26162, 1.37103, 1.09769
Dipole moment mu (Debye): 6.0375
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1204.1769
Zero-point vibrational energy (Hartree): 0.170327
Internal energy at 0 K (Hartree): -440.30738
Internal energy at 298.15 K (Hartree): -440.297867
Enthalpy at 298.15 K (Hartree): -440.296923
Free energy at 298.15 K (Hartree): -440.342168
Heat capacity at 298.15 K (cal/mol K): 34.802
Atomization energy at 0 K (kcal/mol): -1889.2576615341
Atomization energy at 298.15 K (kcal/mol): -1901.0629883511
Atomization enthalpy at 298.15 K (kcal/mol): -1912.324892374
Atomization free energy at 298.15 K (kcal/mol): -1754.5829349721