Molecule SMILES: CC1=CCC(O)CC=C1
Rotational constants A, B, C (GHz): 3.00637, 1.16331, 0.89022
Dipole moment mu (Debye): 1.3713
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1346.568
Zero-point vibrational energy (Hartree): 0.183101
Internal energy at 0 K (Hartree): -387.108334
Internal energy at 298.15 K (Hartree): -387.099249
Enthalpy at 298.15 K (Hartree): -387.098305
Free energy at 298.15 K (Hartree): -387.142018
Heat capacity at 298.15 K (cal/mol K): 34.953
Atomization energy at 0 K (kcal/mol): -2049.6345292271
Atomization energy at 298.15 K (kcal/mol): -2062.5982376581
Atomization enthalpy at 298.15 K (kcal/mol): -2074.453137686
Atomization free energy at 298.15 K (kcal/mol): -1908.1456824341