Molecule SMILES: CC12N=COC1CC2O
Rotational constants A, B, C (GHz): 2.31536, 1.71753, 1.50539
Dipole moment mu (Debye): 2.6732
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 984.7815
Zero-point vibrational energy (Hartree): 0.147686
Internal energy at 0 K (Hartree): -439.085967
Internal energy at 298.15 K (Hartree): -439.077806
Enthalpy at 298.15 K (Hartree): -439.076862
Free energy at 298.15 K (Hartree): -439.118612
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1750.661631231
Atomization energy at 298.15 K (kcal/mol): -1761.538244728
Atomization enthalpy at 298.15 K (kcal/mol): -1771.614156741
Atomization free energy at 298.15 K (kcal/mol): -1628.013114654