Molecule SMILES: CCC1CC(O)C(=O)C1
Rotational constants A, B, C (GHz): 3.3482, 0.96892, 0.79336
Dipole moment mu (Debye): 2.8922
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1470.7201
Zero-point vibrational energy (Hartree): 0.181934
Internal energy at 0 K (Hartree): -424.26636
Internal energy at 298.15 K (Hartree): -424.257013
Enthalpy at 298.15 K (Hartree): -424.256069
Free energy at 298.15 K (Hartree): -424.300694
Heat capacity at 298.15 K (cal/mol K): 35.196
Atomization energy at 0 K (kcal/mol): -2012.1214136981
Atomization energy at 298.15 K (kcal/mol): -2024.920087262
Atomization enthalpy at 298.15 K (kcal/mol): -2036.7749872901
Atomization free energy at 298.15 K (kcal/mol): -1870.7844240831