Molecule SMILES: CC1CC11C=CCC1O
Rotational constants A, B, C (GHz): 2.60442, 1.36331, 1.15719
Dipole moment mu (Debye): 1.3305
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1182.0984
Zero-point vibrational energy (Hartree): 0.182591
Internal energy at 0 K (Hartree): -387.091333
Internal energy at 298.15 K (Hartree): -387.08242
Enthalpy at 298.15 K (Hartree): -387.081476
Free energy at 298.15 K (Hartree): -387.124758
Heat capacity at 298.15 K (cal/mol K): 34.714
Atomization energy at 0 K (kcal/mol): -2038.9662487181
Atomization energy at 298.15 K (kcal/mol): -2052.0378886971
Atomization enthalpy at 298.15 K (kcal/mol): -2063.892788725
Atomization free energy at 298.15 K (kcal/mol): -1897.3148770941