Molecule SMILES: OC12CC1C1(CC1)C2
Rotational constants A, B, C (GHz): 4.68931, 1.54159, 1.4055
Dipole moment mu (Debye): 1.1636
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 938.2465
Zero-point vibrational energy (Hartree): 0.153424
Internal energy at 0 K (Hartree): -347.753732
Internal energy at 298.15 K (Hartree): -347.746332
Enthalpy at 298.15 K (Hartree): -347.745388
Free energy at 298.15 K (Hartree): -347.784892
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1731.3092536711
Atomization energy at 298.15 K (kcal/mol): -1742.6640290261
Atomization enthalpy at 298.15 K (kcal/mol): -1752.740568548
Atomization free energy at 298.15 K (kcal/mol): -1610.7346543391