Molecule SMILES: OC1CC2(CC2)C11CC1
Rotational constants A, B, C (GHz): 2.41578, 1.52793, 1.1332
Dipole moment mu (Debye): 1.3596
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1156.6424
Zero-point vibrational energy (Hartree): 0.181934
Internal energy at 0 K (Hartree): -387.048057
Internal energy at 298.15 K (Hartree): -387.039326
Enthalpy at 298.15 K (Hartree): -387.038382
Free energy at 298.15 K (Hartree): -387.081296
Heat capacity at 298.15 K (cal/mol K): 34.611
Atomization energy at 0 K (kcal/mol): -2011.810169234
Atomization energy at 298.15 K (kcal/mol): -2024.9960158511
Atomization enthalpy at 298.15 K (kcal/mol): -2036.850915879
Atomization free energy at 298.15 K (kcal/mol): -1870.042080936