Molecule SMILES: CCCC12CC(O1)C2O
Rotational constants A, B, C (GHz): 3.185, 0.99884, 0.88489
Dipole moment mu (Debye): 1.7042
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1414.8109
Zero-point vibrational energy (Hartree): 0.181445
Internal energy at 0 K (Hartree): -424.169261
Internal energy at 298.15 K (Hartree): -424.160196
Enthalpy at 298.15 K (Hartree): -424.159252
Free energy at 298.15 K (Hartree): -424.203501
Heat capacity at 298.15 K (cal/mol K): 34.594
Atomization energy at 0 K (kcal/mol): -1951.1909173071
Atomization energy at 298.15 K (kcal/mol): -1964.1665484091
Atomization enthalpy at 298.15 K (kcal/mol): -1976.021448437
Atomization free energy at 298.15 K (kcal/mol): -1809.7949418461