Molecule SMILES: CCC1C2CC(O2)C1C
Rotational constants A, B, C (GHz): 2.38293, 1.47316, 1.11204
Dipole moment mu (Debye): 1.5771
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1220.6573
Zero-point vibrational energy (Hartree): 0.206924
Internal energy at 0 K (Hartree): -388.278485
Internal energy at 298.15 K (Hartree): -388.269726
Enthalpy at 298.15 K (Hartree): -388.268782
Free energy at 298.15 K (Hartree): -388.311653
Heat capacity at 298.15 K (cal/mol K): 34.561
Atomization energy at 0 K (kcal/mol): -2156.0631931721
Atomization energy at 298.15 K (kcal/mol): -2171.0085750251
Atomization enthalpy at 298.15 K (kcal/mol): -2184.049467063
Atomization free energy at 298.15 K (kcal/mol): -2000.8795899631