Molecule SMILES: CC1=C(NN=C1)C1CO1
Rotational constants A, B, C (GHz): 2.92749, 1.34452, 0.98468
Dipole moment mu (Debye): 2.7864
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1187.6571
Zero-point vibrational energy (Hartree): 0.137166
Internal energy at 0 K (Hartree): -418.009215
Internal energy at 298.15 K (Hartree): -418.000915
Enthalpy at 298.15 K (Hartree): -417.999971
Free energy at 298.15 K (Hartree): -418.043013
Heat capacity at 298.15 K (cal/mol K): 29.925
Atomization energy at 0 K (kcal/mol): -1690.570741882
Atomization energy at 298.15 K (kcal/mol): -1700.4715788841
Atomization enthalpy at 298.15 K (kcal/mol): -1709.954494892
Atomization free energy at 298.15 K (kcal/mol): -1575.279140821