Molecule SMILES: COC12CC3CC1CC23
Rotational constants A, B, C (GHz): 2.94738, 1.57253, 1.40189
Dipole moment mu (Debye): 1.0206
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0952
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1038.6424
Zero-point vibrational energy (Hartree): 0.18446
Internal energy at 0 K (Hartree): -387.050128
Internal energy at 298.15 K (Hartree): -387.042526
Enthalpy at 298.15 K (Hartree): -387.041582
Free energy at 298.15 K (Hartree): -387.082052
Heat capacity at 298.15 K (cal/mol K): 30.918
Atomization energy at 0 K (kcal/mol): -2013.109740373
Atomization energy at 298.15 K (kcal/mol): -2027.004044651
Atomization enthalpy at 298.15 K (kcal/mol): -2038.858944679
Atomization free energy at 298.15 K (kcal/mol): -1870.51647774