Molecule SMILES: CC12CC1C(O)C2C=O
Rotational constants A, B, C (GHz): 2.41722, 1.5649, 1.23841
Dipole moment mu (Debye): 3.4281
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1084.9031
Zero-point vibrational energy (Hartree): 0.158129
Internal energy at 0 K (Hartree): -423.009998
Internal energy at 298.15 K (Hartree): -423.001274
Enthalpy at 298.15 K (Hartree): -423.00033
Free energy at 298.15 K (Hartree): -423.043042
Heat capacity at 298.15 K (cal/mol K): 33.291
Atomization energy at 0 K (kcal/mol): -1851.5945713541
Atomization energy at 298.15 K (kcal/mol): -1863.0070775371
Atomization enthalpy at 298.15 K (kcal/mol): -1873.6759855551
Atomization free energy at 298.15 K (kcal/mol): -1722.8190569011