Molecule SMILES: CCC12CC1C1(CC1)O2
Rotational constants A, B, C (GHz): 3.68103, 1.11075, 1.00827
Dipole moment mu (Debye): 1.4319
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1292.9782
Zero-point vibrational energy (Hartree): 0.181198
Internal energy at 0 K (Hartree): -387.040098
Internal energy at 298.15 K (Hartree): -387.031284
Enthalpy at 298.15 K (Hartree): -387.03034
Free energy at 298.15 K (Hartree): -387.073485
Heat capacity at 298.15 K (cal/mol K): 34.398
Atomization energy at 0 K (kcal/mol): -2006.8158251031
Atomization energy at 298.15 K (kcal/mol): -2019.9495884731
Atomization enthalpy at 298.15 K (kcal/mol): -2031.804488501
Atomization free energy at 298.15 K (kcal/mol): -1865.1406081371