Molecule SMILES: CC1C2OC1C(=O)C2C
Rotational constants A, B, C (GHz): 2.62217, 1.47059, 1.24736
Dipole moment mu (Debye): 2.9095
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1099.8712
Zero-point vibrational energy (Hartree): 0.15897
Internal energy at 0 K (Hartree): -423.024544
Internal energy at 298.15 K (Hartree): -423.016236
Enthalpy at 298.15 K (Hartree): -423.015291
Free energy at 298.15 K (Hartree): -423.05714
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1860.7223172681
Atomization energy at 298.15 K (kcal/mol): -1872.395867195
Atomization enthalpy at 298.15 K (kcal/mol): -1883.064147704
Atomization free energy at 298.15 K (kcal/mol): -1731.665678783