Molecule SMILES: CC1OC1C1CC1(C)C
Rotational constants A, B, C (GHz): 3.04982, 0.94491, 0.87434
Dipole moment mu (Debye): 1.6865
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1490.4166
Zero-point vibrational energy (Hartree): 0.20329
Internal energy at 0 K (Hartree): -388.270211
Internal energy at 298.15 K (Hartree): -388.259925
Enthalpy at 298.15 K (Hartree): -388.258981
Free energy at 298.15 K (Hartree): -388.305799
Heat capacity at 298.15 K (cal/mol K): 38.381
Atomization energy at 0 K (kcal/mol): -2150.8711837061
Atomization energy at 298.15 K (kcal/mol): -2164.858359316
Atomization enthalpy at 298.15 K (kcal/mol): -2177.899251354
Atomization free energy at 298.15 K (kcal/mol): -1997.206152277