Molecule SMILES: CC1CC2=NON=C2O1
Rotational constants A, B, C (GHz): 4.48925, 1.30506, 1.06107
Dipole moment mu (Debye): 5.4614
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1082.8817
Zero-point vibrational energy (Hartree): 0.113544
Internal energy at 0 K (Hartree): -453.9028
Internal energy at 298.15 K (Hartree): -453.895729
Enthalpy at 298.15 K (Hartree): -453.894784
Free energy at 298.15 K (Hartree): -453.934791
Heat capacity at 298.15 K (cal/mol K): 26.89
Atomization energy at 0 K (kcal/mol): -1487.4611387981
Atomization energy at 298.15 K (kcal/mol): -1496.355451364
Atomization enthalpy at 298.15 K (kcal/mol): -1504.6517478531
Atomization free energy at 298.15 K (kcal/mol): -1384.1505670741