Molecule SMILES: COC1CC11C2CC1C2
Rotational constants A, B, C (GHz): 3.98358, 1.08759, 0.99528
Dipole moment mu (Debye): 0.9104
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1288.2971
Zero-point vibrational energy (Hartree): 0.182358
Internal energy at 0 K (Hartree): -387.002829
Internal energy at 298.15 K (Hartree): -386.994427
Enthalpy at 298.15 K (Hartree): -386.993483
Free energy at 298.15 K (Hartree): -387.035929
Heat capacity at 298.15 K (cal/mol K): 32.621
Atomization energy at 0 K (kcal/mol): -1983.4291921821
Atomization energy at 298.15 K (kcal/mol): -1996.8214892601
Atomization enthalpy at 298.15 K (kcal/mol): -2008.676389288
Atomization free energy at 298.15 K (kcal/mol): -1841.5738801331