Molecule SMILES: OC1(CC1)C1C2CCC12
Rotational constants A, B, C (GHz): 3.39322, 1.22827, 1.14604
Dipole moment mu (Debye): 1.2975
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1180.8123
Zero-point vibrational energy (Hartree): 0.182233
Internal energy at 0 K (Hartree): -387.032264
Internal energy at 298.15 K (Hartree): -387.023523
Enthalpy at 298.15 K (Hartree): -387.022579
Free energy at 298.15 K (Hartree): -387.066144
Heat capacity at 298.15 K (cal/mol K): 34.013
Atomization energy at 0 K (kcal/mol): -2001.899919597
Atomization energy at 298.15 K (kcal/mol): -2015.0794911241
Atomization enthalpy at 298.15 K (kcal/mol): -2026.934391152
Atomization free energy at 298.15 K (kcal/mol): -1860.5340645681