Molecule SMILES: CC1CC2C1COC2=O
Rotational constants A, B, C (GHz): 2.57461, 1.56757, 1.3249
Dipole moment mu (Debye): 4.4245
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1046.1242
Zero-point vibrational energy (Hartree): 0.161072
Internal energy at 0 K (Hartree): -423.066068
Internal energy at 298.15 K (Hartree): -423.058251
Enthalpy at 298.15 K (Hartree): -423.057306
Free energy at 298.15 K (Hartree): -423.098653
Heat capacity at 298.15 K (cal/mol K): 30.192
Atomization energy at 0 K (kcal/mol): -1886.779000984
Atomization energy at 298.15 K (kcal/mol): -1898.7606578301
Atomization enthalpy at 298.15 K (kcal/mol): -1909.428938339
Atomization free energy at 298.15 K (kcal/mol): -1757.7154599001