Molecule SMILES: CCC12CC(CO1)C2O
Rotational constants A, B, C (GHz): 2.63113, 1.43018, 1.26522
Dipole moment mu (Debye): 2.6782
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1125.6896
Zero-point vibrational energy (Hartree): 0.182692
Internal energy at 0 K (Hartree): -424.210314
Internal energy at 298.15 K (Hartree): -424.201588
Enthalpy at 298.15 K (Hartree): -424.200644
Free energy at 298.15 K (Hartree): -424.243383
Heat capacity at 298.15 K (cal/mol K): 34.022
Atomization energy at 0 K (kcal/mol): -1976.9520442841
Atomization energy at 298.15 K (kcal/mol): -1990.1404009371
Atomization enthalpy at 298.15 K (kcal/mol): -2001.9953009651
Atomization free energy at 298.15 K (kcal/mol): -1834.8212557841