Molecule SMILES: CC1C(C)C1(C=O)C=O
Rotational constants A, B, C (GHz): 2.13527, 1.30468, 1.18949
Dipole moment mu (Debye): 3.4082
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1187.4567
Zero-point vibrational energy (Hartree): 0.15594
Internal energy at 0 K (Hartree): -423.044653
Internal energy at 298.15 K (Hartree): -423.034747
Enthalpy at 298.15 K (Hartree): -423.033803
Free energy at 298.15 K (Hartree): -423.079179
Heat capacity at 298.15 K (cal/mol K): 35.519
Atomization energy at 0 K (kcal/mol): -1873.3408957491
Atomization energy at 298.15 K (kcal/mol): -1884.0116862941
Atomization enthalpy at 298.15 K (kcal/mol): -1894.680594312
Atomization free energy at 298.15 K (kcal/mol): -1745.4953496341