Molecule SMILES: CC12CC=CC1O2
Rotational constants A, B, C (GHz): 4.99766, 2.77646, 2.17986
Dipole moment mu (Debye): 1.8302
Isotropic polarizability alpha (Bohr^3): 60.89
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 643.5451
Zero-point vibrational energy (Hartree): 0.125301
Internal energy at 0 K (Hartree): -308.513124
Internal energy at 298.15 K (Hartree): -308.506978
Enthalpy at 298.15 K (Hartree): -308.506034
Free energy at 298.15 K (Hartree): -308.542643
Heat capacity at 298.15 K (cal/mol K): 23.988
Atomization energy at 0 K (kcal/mol): -1484.516239061
Atomization energy at 298.15 K (kcal/mol): -1493.9916249611
Atomization enthalpy at 298.15 K (kcal/mol): -1502.289803977
Atomization free energy at 298.15 K (kcal/mol): -1385.409977637