Molecule SMILES: CC1OC1C1=CCCC1
Rotational constants A, B, C (GHz): 3.35355, 1.01557, 0.96982
Dipole moment mu (Debye): 1.6043
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1348.409
Zero-point vibrational energy (Hartree): 0.182709
Internal energy at 0 K (Hartree): -387.090968
Internal energy at 298.15 K (Hartree): -387.082018
Enthalpy at 298.15 K (Hartree): -387.081073
Free energy at 298.15 K (Hartree): -387.12532
Heat capacity at 298.15 K (cal/mol K): 33.408
Atomization energy at 0 K (kcal/mol): -2038.737207933
Atomization energy at 298.15 K (kcal/mol): -2051.785630079
Atomization enthalpy at 298.15 K (kcal/mol): -2063.639902598
Atomization free energy at 298.15 K (kcal/mol): -1897.667537152