Molecule SMILES: CC12C3CC(C1O3)C2=O
Rotational constants A, B, C (GHz): 2.57202, 2.00648, 1.44594
Dipole moment mu (Debye): 1.502
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 927.3123
Zero-point vibrational energy (Hartree): 0.136654
Internal energy at 0 K (Hartree): -421.801841
Internal energy at 298.15 K (Hartree): -421.794687
Enthalpy at 298.15 K (Hartree): -421.793742
Free energy at 298.15 K (Hartree): -421.833206
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1721.3168003551
Atomization energy at 298.15 K (kcal/mol): -1731.9373901801
Atomization enthalpy at 298.15 K (kcal/mol): -1741.4196786791
Atomization free energy at 298.15 K (kcal/mol): -1604.8586600631