Molecule SMILES: OC1C2C=CCC(=O)C12
Rotational constants A, B, C (GHz): 2.3511, 1.73699, 1.40872
Dipole moment mu (Debye): 3.7014
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 981.0394
Zero-point vibrational energy (Hartree): 0.136682
Internal energy at 0 K (Hartree): -421.84085
Internal energy at 298.15 K (Hartree): -421.833214
Enthalpy at 298.15 K (Hartree): -421.832269
Free energy at 298.15 K (Hartree): -421.872847
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -1745.7952989361
Atomization energy at 298.15 K (kcal/mol): -1756.113429423
Atomization enthalpy at 298.15 K (kcal/mol): -1765.595717922
Atomization free energy at 298.15 K (kcal/mol): -1629.7337443321