Molecule SMILES: CCC1=C(C)C(O)CC1
Rotational constants A, B, C (GHz): 2.67132, 1.14501, 0.86481
Dipole moment mu (Debye): 1.2414
Isotropic polarizability alpha (Bohr^3): 89.84
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1424.5796
Zero-point vibrational energy (Hartree): 0.204872
Internal energy at 0 K (Hartree): -388.318809
Internal energy at 298.15 K (Hartree): -388.308474
Enthalpy at 298.15 K (Hartree): -388.30753
Free energy at 298.15 K (Hartree): -388.35428
Heat capacity at 298.15 K (cal/mol K): 38.077
Atomization energy at 0 K (kcal/mol): -2181.3668660881
Atomization energy at 298.15 K (kcal/mol): -2195.3232937571
Atomization enthalpy at 298.15 K (kcal/mol): -2208.364185795
Atomization free energy at 298.15 K (kcal/mol): -2027.6284161061