Molecule SMILES: COC1CCC=C1C
Rotational constants A, B, C (GHz): 3.05585, 1.75632, 1.18722
Dipole moment mu (Debye): 1.086
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1060.8232
Zero-point vibrational energy (Hartree): 0.17668
Internal energy at 0 K (Hartree): -349.014428
Internal energy at 298.15 K (Hartree): -349.005703
Enthalpy at 298.15 K (Hartree): -349.004759
Free energy at 298.15 K (Hartree): -349.047853
Heat capacity at 298.15 K (cal/mol K): 31.814
Atomization energy at 0 K (kcal/mol): -1894.555720021
Atomization energy at 298.15 K (kcal/mol): -1906.856151439
Atomization enthalpy at 298.15 K (kcal/mol): -1918.118682971
Atomization free energy at 298.15 K (kcal/mol): -1762.031466802