Molecule SMILES: CC1CC1C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.41145, 1.06743, 0.97464
Dipole moment mu (Debye): 3.9424
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1276.7432
Zero-point vibrational energy (Hartree): 0.15904
Internal energy at 0 K (Hartree): -423.045672
Internal energy at 298.15 K (Hartree): -423.037085
Enthalpy at 298.15 K (Hartree): -423.036141
Free energy at 298.15 K (Hartree): -423.07945
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1873.9803274201
Atomization energy at 298.15 K (kcal/mol): -1885.4788023361
Atomization enthalpy at 298.15 K (kcal/mol): -1896.147710354
Atomization free energy at 298.15 K (kcal/mol): -1745.6654045731