Molecule SMILES: CC1C[NH2+]C1CC([O-])=O
Rotational constants A, B, C (GHz): 3.14876, 1.02451, 0.83715
Dipole moment mu (Debye): 6.454
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1388.6588
Zero-point vibrational energy (Hartree): 0.171739
Internal energy at 0 K (Hartree): -440.307133
Internal energy at 298.15 K (Hartree): -440.298147
Enthalpy at 298.15 K (Hartree): -440.297203
Free energy at 298.15 K (Hartree): -440.341501
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1889.1026668111
Atomization energy at 298.15 K (kcal/mol): -1901.2386908711
Atomization enthalpy at 298.15 K (kcal/mol): -1912.5005948941
Atomization free energy at 298.15 K (kcal/mol): -1754.1643864691