Molecule SMILES: OC1C2CC(C=O)=CC12
Rotational constants A, B, C (GHz): 3.4158, 1.13866, 1.11268
Dipole moment mu (Debye): 3.2737
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1145.8707
Zero-point vibrational energy (Hartree): 0.135984
Internal energy at 0 K (Hartree): -421.832053
Internal energy at 298.15 K (Hartree): -421.824131
Enthalpy at 298.15 K (Hartree): -421.823187
Free energy at 298.15 K (Hartree): -421.864577
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1740.275102263
Atomization energy at 298.15 K (kcal/mol): -1750.4137651761
Atomization enthalpy at 298.15 K (kcal/mol): -1759.896681184
Atomization free energy at 298.15 K (kcal/mol): -1624.544244902