Molecule SMILES: CC1CN2C1=NC=C2O
Rotational constants A, B, C (GHz): 3.5985, 1.30813, 1.02031
Dipole moment mu (Debye): 2.6158
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1158.9229
Zero-point vibrational energy (Hartree): 0.137145
Internal energy at 0 K (Hartree): -418.006765
Internal energy at 298.15 K (Hartree): -417.99859
Enthalpy at 298.15 K (Hartree): -417.997646
Free energy at 298.15 K (Hartree): -418.039755
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1689.033344832
Atomization energy at 298.15 K (kcal/mol): -1699.012620459
Atomization enthalpy at 298.15 K (kcal/mol): -1708.495536467
Atomization free energy at 298.15 K (kcal/mol): -1573.234716499