Molecule SMILES: CCC1CC2C(O)C2O1
Rotational constants A, B, C (GHz): 3.12473, 1.15128, 1.09285
Dipole moment mu (Debye): 1.8084
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1239.7978
Zero-point vibrational energy (Hartree): 0.182906
Internal energy at 0 K (Hartree): -424.216088
Internal energy at 298.15 K (Hartree): -424.207383
Enthalpy at 298.15 K (Hartree): -424.206439
Free energy at 298.15 K (Hartree): -424.249639
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -1980.5752812501
Atomization energy at 298.15 K (kcal/mol): -1993.7768155921
Atomization enthalpy at 298.15 K (kcal/mol): -2005.63171562
Atomization free energy at 298.15 K (kcal/mol): -1838.7469520881