Molecule SMILES: CCC1=CC2CCC1O2
Rotational constants A, B, C (GHz): 3.42447, 1.20122, 1.15652
Dipole moment mu (Debye): 1.706
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1199.3551
Zero-point vibrational energy (Hartree): 0.184834
Internal energy at 0 K (Hartree): -387.100884
Internal energy at 298.15 K (Hartree): -387.092866
Enthalpy at 298.15 K (Hartree): -387.091922
Free energy at 298.15 K (Hartree): -387.133595
Heat capacity at 298.15 K (cal/mol K): 31.655
Atomization energy at 0 K (kcal/mol): -2044.9595871771
Atomization energy at 298.15 K (kcal/mol): -2058.5928477111
Atomization enthalpy at 298.15 K (kcal/mol): -2070.447747739
Atomization free energy at 298.15 K (kcal/mol): -1902.8601741271