Molecule SMILES: O=CC12CC3C(O1)C3O2
Rotational constants A, B, C (GHz): 3.9081, 1.49445, 1.45315
Dipole moment mu (Debye): 2.9961
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 911.8011
Zero-point vibrational energy (Hartree): 0.11294
Internal energy at 0 K (Hartree): -457.748489
Internal energy at 298.15 K (Hartree): -457.741818
Enthalpy at 298.15 K (Hartree): -457.740874
Free energy at 298.15 K (Hartree): -457.780249
Heat capacity at 298.15 K (cal/mol K): 25.969
Atomization energy at 0 K (kcal/mol): -1551.5047073381
Atomization energy at 298.15 K (kcal/mol): -1560.6506510131
Atomization enthalpy at 298.15 K (kcal/mol): -1568.9475750111
Atomization free energy at 298.15 K (kcal/mol): -1448.4093712011