Molecule SMILES: OC12CC(C1)C2C1CC1
Rotational constants A, B, C (GHz): 3.1015, 1.21511, 1.10355
Dipole moment mu (Debye): 1.1743
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1207.2627
Zero-point vibrational energy (Hartree): 0.183125
Internal energy at 0 K (Hartree): -387.023003
Internal energy at 298.15 K (Hartree): -387.014714
Enthalpy at 298.15 K (Hartree): -387.01377
Free energy at 298.15 K (Hartree): -387.056039
Heat capacity at 298.15 K (cal/mol K): 33.075
Atomization energy at 0 K (kcal/mol): -1996.0885587481
Atomization energy at 298.15 K (kcal/mol): -2009.5517643431
Atomization enthalpy at 298.15 K (kcal/mol): -2021.406664371
Atomization free energy at 298.15 K (kcal/mol): -1854.193086123