Molecule SMILES: CC1=COC(=N)N=C1O
Rotational constants A, B, C (GHz): 3.16442, 1.44445, 0.99786
Dipole moment mu (Debye): 4.1458
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1124.4451
Zero-point vibrational energy (Hartree): 0.113437
Internal energy at 0 K (Hartree): -453.995757
Internal energy at 298.15 K (Hartree): -453.98792
Enthalpy at 298.15 K (Hartree): -453.986975
Free energy at 298.15 K (Hartree): -454.0283
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1545.7924929111
Atomization energy at 298.15 K (kcal/mol): -1554.206133583
Atomization enthalpy at 298.15 K (kcal/mol): -1562.502430072
Atomization free energy at 298.15 K (kcal/mol): -1442.828306155