Molecule SMILES: CC1=CC2(CO)CC2C1
Rotational constants A, B, C (GHz): 3.78735, 1.04593, 0.93429
Dipole moment mu (Debye): 1.3985
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1336.0087
Zero-point vibrational energy (Hartree): 0.182471
Internal energy at 0 K (Hartree): -387.092201
Internal energy at 298.15 K (Hartree): -387.083167
Enthalpy at 298.15 K (Hartree): -387.082223
Free energy at 298.15 K (Hartree): -387.125703
Heat capacity at 298.15 K (cal/mol K): 34.846
Atomization energy at 0 K (kcal/mol): -2039.51092653
Atomization energy at 298.15 K (kcal/mol): -2052.5066379201
Atomization enthalpy at 298.15 K (kcal/mol): -2064.361537948
Atomization free energy at 298.15 K (kcal/mol): -1897.907873099