Molecule SMILES: O=CC1C2NC3C2NC13
Rotational constants A, B, C (GHz): 3.35774, 1.58156, 1.37232
Dipole moment mu (Debye): 3.7245
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 951.6463
Zero-point vibrational energy (Hartree): 0.138537
Internal energy at 0 K (Hartree): -417.942973
Internal energy at 298.15 K (Hartree): -417.936251
Enthalpy at 298.15 K (Hartree): -417.935307
Free energy at 298.15 K (Hartree): -417.974466
Heat capacity at 298.15 K (cal/mol K): 26.725
Atomization energy at 0 K (kcal/mol): -1649.003290704
Atomization energy at 298.15 K (kcal/mol): -1659.8943369081
Atomization enthalpy at 298.15 K (kcal/mol): -1669.377252916
Atomization free energy at 298.15 K (kcal/mol): -1532.2652813981