Molecule SMILES: OC1(CC2CC2C1)C=O
Rotational constants A, B, C (GHz): 3.70505, 1.18309, 1.17648
Dipole moment mu (Debye): 2.3463
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1122.5945
Zero-point vibrational energy (Hartree): 0.159593
Internal energy at 0 K (Hartree): -423.039627
Internal energy at 298.15 K (Hartree): -423.031609
Enthalpy at 298.15 K (Hartree): -423.030665
Free energy at 298.15 K (Hartree): -423.072016
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1870.1870355151
Atomization energy at 298.15 K (kcal/mol): -1882.042563052
Atomization enthalpy at 298.15 K (kcal/mol): -1892.71147107
Atomization free energy at 298.15 K (kcal/mol): -1741.000502667