Molecule SMILES: COC1CCC=CC1C
Rotational constants A, B, C (GHz): 2.40129, 1.3382, 0.98499
Dipole moment mu (Debye): 1.0972
Isotropic polarizability alpha (Bohr^3): 87.78
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1305.5031
Zero-point vibrational energy (Hartree): 0.206313
Internal energy at 0 K (Hartree): -388.30271
Internal energy at 298.15 K (Hartree): -388.293202
Enthalpy at 298.15 K (Hartree): -388.292258
Free energy at 298.15 K (Hartree): -388.336915
Heat capacity at 298.15 K (cal/mol K): 36.028
Atomization energy at 0 K (kcal/mol): -2171.264598697
Atomization energy at 298.15 K (kcal/mol): -2185.739976309
Atomization enthalpy at 298.15 K (kcal/mol): -2198.780868347
Atomization free energy at 298.15 K (kcal/mol): -2016.731722321