Molecule SMILES: CCC12CC1(CO)CO2
Rotational constants A, B, C (GHz): 3.18635, 1.0287, 0.90952
Dipole moment mu (Debye): 1.58
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1375.1365
Zero-point vibrational energy (Hartree): 0.181056
Internal energy at 0 K (Hartree): -424.184531
Internal energy at 298.15 K (Hartree): -424.174874
Enthalpy at 298.15 K (Hartree): -424.17393
Free energy at 298.15 K (Hartree): -424.219353
Heat capacity at 298.15 K (cal/mol K): 35.707
Atomization energy at 0 K (kcal/mol): -1960.7729797371
Atomization energy at 298.15 K (kcal/mol): -1973.3771255111
Atomization enthalpy at 298.15 K (kcal/mol): -1985.232025539
Atomization free energy at 298.15 K (kcal/mol): -1819.7422145141