Molecule SMILES: CC1CCC(O)C=CC1
Rotational constants A, B, C (GHz): 2.56211, 1.23687, 0.96922
Dipole moment mu (Debye): 1.7495
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1322.3922
Zero-point vibrational energy (Hartree): 0.206916
Internal energy at 0 K (Hartree): -388.303893
Internal energy at 298.15 K (Hartree): -388.294413
Enthalpy at 298.15 K (Hartree): -388.293469
Free energy at 298.15 K (Hartree): -388.338293
Heat capacity at 298.15 K (cal/mol K): 36.409
Atomization energy at 0 K (kcal/mol): -2172.0069418441
Atomization energy at 298.15 K (kcal/mol): -2186.4998897081
Atomization enthalpy at 298.15 K (kcal/mol): -2199.540781746
Atomization free energy at 298.15 K (kcal/mol): -2017.5964297231