Molecule SMILES: CC1C2C1C(=O)C2O
Rotational constants A, B, C (GHz): 3.31638, 1.80268, 1.49947
Dipole moment mu (Debye): 2.7988
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 888.858
Zero-point vibrational energy (Hartree): 0.129496
Internal energy at 0 K (Hartree): -383.723152
Internal energy at 298.15 K (Hartree): -383.715394
Enthalpy at 298.15 K (Hartree): -383.71445
Free energy at 298.15 K (Hartree): -383.755209
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -1575.7867956021
Atomization energy at 298.15 K (kcal/mol): -1585.1391897381
Atomization enthalpy at 298.15 K (kcal/mol): -1594.02973725
Atomization free energy at 298.15 K (kcal/mol): -1468.890009943