Molecule SMILES: OC12CC1(C=O)C=CC2
Rotational constants A, B, C (GHz): 2.82029, 1.67255, 1.29109
Dipole moment mu (Debye): 2.8286
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 992.7423
Zero-point vibrational energy (Hartree): 0.135433
Internal energy at 0 K (Hartree): -421.836349
Internal energy at 298.15 K (Hartree): -421.828676
Enthalpy at 298.15 K (Hartree): -421.827732
Free energy at 298.15 K (Hartree): -421.867987
Heat capacity at 298.15 K (cal/mol K): 30.677
Atomization energy at 0 K (kcal/mol): -1742.970880927
Atomization energy at 298.15 K (kcal/mol): -1753.265793581
Atomization enthalpy at 298.15 K (kcal/mol): -1762.7487095891
Atomization free energy at 298.15 K (kcal/mol): -1626.684050592