Molecule SMILES: OC1C2CC1(O)C2C=O
Rotational constants A, B, C (GHz): 2.39574, 1.43814, 1.2753
Dipole moment mu (Debye): 1.7014
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1061.2978
Zero-point vibrational energy (Hartree): 0.134256
Internal energy at 0 K (Hartree): -458.911932
Internal energy at 298.15 K (Hartree): -458.903372
Enthalpy at 298.15 K (Hartree): -458.902428
Free energy at 298.15 K (Hartree): -458.945053
Heat capacity at 298.15 K (cal/mol K): 32.17
Atomization energy at 0 K (kcal/mol): -1653.7240409111
Atomization energy at 298.15 K (kcal/mol): -1663.461725573
Atomization enthalpy at 298.15 K (kcal/mol): -1672.944641581
Atomization free energy at 298.15 K (kcal/mol): -1538.111782751