Molecule SMILES: CC1CCC=CC(O)C1
Rotational constants A, B, C (GHz): 2.03569, 1.44931, 0.90721
Dipole moment mu (Debye): 1.3989
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1345.5776
Zero-point vibrational energy (Hartree): 0.206695
Internal energy at 0 K (Hartree): -388.305401
Internal energy at 298.15 K (Hartree): -388.296142
Enthalpy at 298.15 K (Hartree): -388.295198
Free energy at 298.15 K (Hartree): -388.338982
Heat capacity at 298.15 K (cal/mol K): 36.435
Atomization energy at 0 K (kcal/mol): -2172.9532254161
Atomization energy at 298.15 K (kcal/mol): -2187.5848527691
Atomization enthalpy at 298.15 K (kcal/mol): -2200.625744807
Atomization free energy at 298.15 K (kcal/mol): -2018.0287834241