Molecule SMILES: CC1C2C(O)C(=O)C12C
Rotational constants A, B, C (GHz): 2.0581, 1.65391, 1.26806
Dipole moment mu (Debye): 2.0827
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1102.7073
Zero-point vibrational energy (Hartree): 0.157013
Internal energy at 0 K (Hartree): -423.02011
Internal energy at 298.15 K (Hartree): -423.010587
Enthalpy at 298.15 K (Hartree): -423.009643
Free energy at 298.15 K (Hartree): -423.054084
Heat capacity at 298.15 K (cal/mol K): 34.986
Atomization energy at 0 K (kcal/mol): -1857.9399423621
Atomization energy at 298.15 K (kcal/mol): -1868.851068854
Atomization enthalpy at 298.15 K (kcal/mol): -1879.519976872
Atomization free energy at 298.15 K (kcal/mol): -1729.748011279