Molecule SMILES: CC1=NNC(=C1)C1CO1
Rotational constants A, B, C (GHz): 5.73306, 0.93998, 0.85705
Dipole moment mu (Debye): 2.446
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1349.7146
Zero-point vibrational energy (Hartree): 0.137077
Internal energy at 0 K (Hartree): -418.01279
Internal energy at 298.15 K (Hartree): -418.00455
Enthalpy at 298.15 K (Hartree): -418.003605
Free energy at 298.15 K (Hartree): -418.046231
Heat capacity at 298.15 K (cal/mol K): 30.034
Atomization energy at 0 K (kcal/mol): -1692.814086557
Atomization energy at 298.15 K (kcal/mol): -1702.752574099
Atomization enthalpy at 298.15 K (kcal/mol): -1712.234862598
Atomization free energy at 298.15 K (kcal/mol): -1577.298464783