Molecule SMILES: CC1=CC2(O)CC(C2)C1
Rotational constants A, B, C (GHz): 2.77467, 1.47171, 1.14703
Dipole moment mu (Debye): 1.5818
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1147.8685
Zero-point vibrational energy (Hartree): 0.183234
Internal energy at 0 K (Hartree): -387.097885
Internal energy at 298.15 K (Hartree): -387.089631
Enthalpy at 298.15 K (Hartree): -387.088687
Free energy at 298.15 K (Hartree): -387.129938
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -2043.0776876861
Atomization energy at 298.15 K (kcal/mol): -2056.5628560961
Atomization enthalpy at 298.15 K (kcal/mol): -2068.417756124
Atomization free energy at 298.15 K (kcal/mol): -1900.565373714