Molecule SMILES: CC1NC1C1=NON=C1
Rotational constants A, B, C (GHz): 3.78751, 1.08712, 1.04465
Dipole moment mu (Debye): 4.2821
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1182.1355
Zero-point vibrational energy (Hartree): 0.124949
Internal energy at 0 K (Hartree): -434.003108
Internal energy at 298.15 K (Hartree): -433.995327
Enthalpy at 298.15 K (Hartree): -433.994382
Free energy at 298.15 K (Hartree): -434.036199
Heat capacity at 298.15 K (cal/mol K): 28.51
Atomization energy at 0 K (kcal/mol): -1538.134373075
Atomization energy at 298.15 K (kcal/mol): -1547.471706995
Atomization enthalpy at 298.15 K (kcal/mol): -1556.360999489
Atomization free energy at 298.15 K (kcal/mol): -1428.776497118