Molecule SMILES: CC1C2C(O)C2OC1=O
Rotational constants A, B, C (GHz): 2.3328, 1.77331, 1.44525
Dipole moment mu (Debye): 3.8693
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 972.7286
Zero-point vibrational energy (Hartree): 0.135911
Internal energy at 0 K (Hartree): -458.986945
Internal energy at 298.15 K (Hartree): -458.978855
Enthalpy at 298.15 K (Hartree): -458.977911
Free energy at 298.15 K (Hartree): -459.019427
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1700.7953735281
Atomization energy at 298.15 K (kcal/mol): -1710.82798742
Atomization enthalpy at 298.15 K (kcal/mol): -1720.3109034281
Atomization free energy at 298.15 K (kcal/mol): -1584.782137117