Molecule SMILES: CC1C=C(CO)CC1O
Rotational constants A, B, C (GHz): 2.79988, 1.06596, 0.88101
Dipole moment mu (Debye): 2.3525
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1388.8517
Zero-point vibrational energy (Hartree): 0.181579
Internal energy at 0 K (Hartree): -424.234277
Internal energy at 298.15 K (Hartree): -424.224548
Enthalpy at 298.15 K (Hartree): -424.223604
Free energy at 298.15 K (Hartree): -424.268849
Heat capacity at 298.15 K (cal/mol K): 36.351
Atomization energy at 0 K (kcal/mol): -1991.9890424511
Atomization energy at 298.15 K (kcal/mol): -2004.5480075771
Atomization enthalpy at 298.15 K (kcal/mol): -2016.4029076051
Atomization free energy at 298.15 K (kcal/mol): -1850.801399978