Molecule SMILES: CC1=CC2C(O)CC2C1
Rotational constants A, B, C (GHz): 2.89904, 1.29739, 1.0804
Dipole moment mu (Debye): 1.9981
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1208.5284
Zero-point vibrational energy (Hartree): 0.183652
Internal energy at 0 K (Hartree): -387.100974
Internal energy at 298.15 K (Hartree): -387.092588
Enthalpy at 298.15 K (Hartree): -387.091644
Free energy at 298.15 K (Hartree): -387.133795
Heat capacity at 298.15 K (cal/mol K): 33.258
Atomization energy at 0 K (kcal/mol): -2045.0160629871
Atomization energy at 298.15 K (kcal/mol): -2058.418400209
Atomization enthalpy at 298.15 K (kcal/mol): -2070.273300237
Atomization free energy at 298.15 K (kcal/mol): -1902.9856759271