Molecule SMILES: COC1CCC(C)C=C1
Rotational constants A, B, C (GHz): 2.9674, 1.06323, 0.9668
Dipole moment mu (Debye): 0.9104
Isotropic polarizability alpha (Bohr^3): 88.78
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1382.9973
Zero-point vibrational energy (Hartree): 0.206305
Internal energy at 0 K (Hartree): -388.302852
Internal energy at 298.15 K (Hartree): -388.293395
Enthalpy at 298.15 K (Hartree): -388.292451
Free energy at 298.15 K (Hartree): -388.337269
Heat capacity at 298.15 K (cal/mol K): 35.897
Atomization energy at 0 K (kcal/mol): -2171.353704975
Atomization energy at 298.15 K (kcal/mol): -2185.861085546
Atomization enthalpy at 298.15 K (kcal/mol): -2198.901977584
Atomization free energy at 298.15 K (kcal/mol): -2016.9538605071