Molecule SMILES: [O-]C(=O)C1C2C[NH2+]CC12
Rotational constants A, B, C (GHz): 2.97548, 1.40157, 1.2591
Dipole moment mu (Debye): 6.8305
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1052.1085
Zero-point vibrational energy (Hartree): 0.151089
Internal energy at 0 K (Hartree): -439.114119
Internal energy at 298.15 K (Hartree): -439.106834
Enthalpy at 298.15 K (Hartree): -439.10589
Free energy at 298.15 K (Hartree): -439.146058
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1768.3272645991
Atomization energy at 298.15 K (kcal/mol): -1779.75357598
Atomization enthalpy at 298.15 K (kcal/mol): -1789.829487993
Atomization free energy at 298.15 K (kcal/mol): -1645.235726668