Molecule SMILES: CC12CCC1C=CCO2
Rotational constants A, B, C (GHz): 2.37927, 1.7812, 1.38678
Dipole moment mu (Debye): 1.0601
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1046.0756
Zero-point vibrational energy (Hartree): 0.183501
Internal energy at 0 K (Hartree): -387.092676
Internal energy at 298.15 K (Hartree): -387.08454
Enthalpy at 298.15 K (Hartree): -387.083596
Free energy at 298.15 K (Hartree): -387.124894
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -2039.808993305
Atomization energy at 298.15 K (kcal/mol): -2053.3682077771
Atomization enthalpy at 298.15 K (kcal/mol): -2065.223107805
Atomization free energy at 298.15 K (kcal/mol): -1897.4002183181