Molecule SMILES: CC1C(OC=N)C1C=O
Rotational constants A, B, C (GHz): 1.99996, 1.23345, 0.91101
Dipole moment mu (Debye): 3.2307
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1329.2098
Zero-point vibrational energy (Hartree): 0.145131
Internal energy at 0 K (Hartree): -439.073073
Internal energy at 298.15 K (Hartree): -439.063377
Enthalpy at 298.15 K (Hartree): -439.062433
Free energy at 298.15 K (Hartree): -439.108772
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -1742.5705301851
Atomization energy at 298.15 K (kcal/mol): -1752.483917367
Atomization enthalpy at 298.15 K (kcal/mol): -1762.55982938
Atomization free energy at 298.15 K (kcal/mol): -1621.838426094