Molecule SMILES: COC12CC(C1)(C2)C=O
Rotational constants A, B, C (GHz): 4.99126, 0.93423, 0.90777
Dipole moment mu (Debye): 3.4141
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1325.4764
Zero-point vibrational energy (Hartree): 0.15784
Internal energy at 0 K (Hartree): -422.97825
Internal energy at 298.15 K (Hartree): -422.969452
Enthalpy at 298.15 K (Hartree): -422.968508
Free energy at 298.15 K (Hartree): -423.012272
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1831.6724156221
Atomization energy at 298.15 K (kcal/mol): -1843.038486139
Atomization enthalpy at 298.15 K (kcal/mol): -1853.707394157
Atomization free energy at 298.15 K (kcal/mol): -1703.510604971