Molecule SMILES: COC1CC=C2CCC12
Rotational constants A, B, C (GHz): 2.9204, 1.3707, 1.08006
Dipole moment mu (Debye): 0.7463
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1197.9588
Zero-point vibrational energy (Hartree): 0.183219
Internal energy at 0 K (Hartree): -387.062367
Internal energy at 298.15 K (Hartree): -387.053915
Enthalpy at 298.15 K (Hartree): -387.052971
Free energy at 298.15 K (Hartree): -387.095521
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -2020.789823024
Atomization energy at 298.15 K (kcal/mol): -2034.150744652
Atomization enthalpy at 298.15 K (kcal/mol): -2046.00564468
Atomization free energy at 298.15 K (kcal/mol): -1878.968396461