Molecule SMILES: CCC1=CC(O)C2CC12
Rotational constants A, B, C (GHz): 3.22351, 1.10632, 0.93727
Dipole moment mu (Debye): 2.0454
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1333.6357
Zero-point vibrational energy (Hartree): 0.182966
Internal energy at 0 K (Hartree): -387.090681
Internal energy at 298.15 K (Hartree): -387.081719
Enthalpy at 298.15 K (Hartree): -387.080775
Free energy at 298.15 K (Hartree): -387.124435
Heat capacity at 298.15 K (cal/mol K): 34.45
Atomization energy at 0 K (kcal/mol): -2038.5571128501
Atomization energy at 298.15 K (kcal/mol): -2051.5980048881
Atomization enthalpy at 298.15 K (kcal/mol): -2063.452904916
Atomization free energy at 298.15 K (kcal/mol): -1897.1121916871