Molecule SMILES: CC12CC=CCCC1O2
Rotational constants A, B, C (GHz): 2.68416, 1.55357, 1.14526
Dipole moment mu (Debye): 1.6575
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1143.8968
Zero-point vibrational energy (Hartree): 0.183312
Internal energy at 0 K (Hartree): -387.091393
Internal energy at 298.15 K (Hartree): -387.082858
Enthalpy at 298.15 K (Hartree): -387.081914
Free energy at 298.15 K (Hartree): -387.124382
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -2039.003899258
Atomization energy at 298.15 K (kcal/mol): -2052.3127376391
Atomization enthalpy at 298.15 K (kcal/mol): -2064.167637667
Atomization free energy at 298.15 K (kcal/mol): -1897.0789337101