Molecule SMILES: CC(=O)C12CC=CC1O2
Rotational constants A, B, C (GHz): 3.32696, 1.4002, 1.12428
Dipole moment mu (Debye): 1.8154
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1091.104
Zero-point vibrational energy (Hartree): 0.134601
Internal energy at 0 K (Hartree): -421.838144
Internal energy at 298.15 K (Hartree): -421.829995
Enthalpy at 298.15 K (Hartree): -421.829051
Free energy at 298.15 K (Hartree): -421.871106
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1744.0972595821
Atomization energy at 298.15 K (kcal/mol): -1754.0934779521
Atomization enthalpy at 298.15 K (kcal/mol): -1763.57639396
Atomization free energy at 298.15 K (kcal/mol): -1628.641251163