Molecule SMILES: OC1C[NH2+]CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.44015, 1.56099, 1.27475
Dipole moment mu (Debye): 6.0142
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1041.2915
Zero-point vibrational energy (Hartree): 0.150244
Internal energy at 0 K (Hartree): -476.255551
Internal energy at 298.15 K (Hartree): -476.247642
Enthalpy at 298.15 K (Hartree): -476.246698
Free energy at 298.15 K (Hartree): -476.288143
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1720.4012647241
Atomization energy at 298.15 K (kcal/mol): -1731.4353829801
Atomization enthalpy at 298.15 K (kcal/mol): -1741.511294993
Atomization free energy at 298.15 K (kcal/mol): -1597.4634664981