Molecule SMILES: OC12CC3=CC(=O)C1C23
Rotational constants A, B, C (GHz): 3.37195, 1.54972, 1.2544
Dipole moment mu (Debye): 3.5637
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 969.3542
Zero-point vibrational energy (Hartree): 0.1122
Internal energy at 0 K (Hartree): -420.546549
Internal energy at 298.15 K (Hartree): -420.539623
Enthalpy at 298.15 K (Hartree): -420.538679
Free energy at 298.15 K (Hartree): -420.577569
Heat capacity at 298.15 K (cal/mol K): 28.021
Atomization energy at 0 K (kcal/mol): -1561.4613926411
Atomization energy at 298.15 K (kcal/mol): -1570.44794903
Atomization enthalpy at 298.15 K (kcal/mol): -1578.744873028
Atomization free energy at 298.15 K (kcal/mol): -1458.157723516