Molecule SMILES: OC1(CC1)C1CC1C=O
Rotational constants A, B, C (GHz): 2.89762, 1.08022, 0.97571
Dipole moment mu (Debye): 2.6924
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1284.161
Zero-point vibrational energy (Hartree): 0.157353
Internal energy at 0 K (Hartree): -423.003278
Internal energy at 298.15 K (Hartree): -422.994233
Enthalpy at 298.15 K (Hartree): -422.993289
Free energy at 298.15 K (Hartree): -423.037587
Heat capacity at 298.15 K (cal/mol K): 34.108
Atomization energy at 0 K (kcal/mol): -1847.3777108741
Atomization energy at 298.15 K (kcal/mol): -1858.588786668
Atomization enthalpy at 298.15 K (kcal/mol): -1869.257694686
Atomization free energy at 298.15 K (kcal/mol): -1719.395995306