Molecule SMILES: OC1CC2C(C=O)C12O
Rotational constants A, B, C (GHz): 2.1616, 1.3932, 1.22611
Dipole moment mu (Debye): 3.8206
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1106.585
Zero-point vibrational energy (Hartree): 0.133969
Internal energy at 0 K (Hartree): -458.929939
Internal energy at 298.15 K (Hartree): -458.921166
Enthalpy at 298.15 K (Hartree): -458.920222
Free energy at 298.15 K (Hartree): -458.963307
Heat capacity at 298.15 K (cal/mol K): 32.819
Atomization energy at 0 K (kcal/mol): -1665.0235954741
Atomization energy at 298.15 K (kcal/mol): -1674.6276207191
Atomization enthalpy at 298.15 K (kcal/mol): -1684.1105367271
Atomization free energy at 298.15 K (kcal/mol): -1549.5663320371