Molecule SMILES: CCC12CC(O)(C1)C2
Rotational constants A, B, C (GHz): 4.86825, 1.30427, 1.25651
Dipole moment mu (Debye): 1.4238
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1060.3653
Zero-point vibrational energy (Hartree): 0.17682
Internal energy at 0 K (Hartree): -348.966476
Internal energy at 298.15 K (Hartree): -348.958347
Enthalpy at 298.15 K (Hartree): -348.957403
Free energy at 298.15 K (Hartree): -348.998661
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1864.4654084531
Atomization energy at 298.15 K (kcal/mol): -1877.1398352351
Atomization enthalpy at 298.15 K (kcal/mol): -1888.402366767
Atomization free energy at 298.15 K (kcal/mol): -1731.1630440741