Molecule SMILES: CC1OC1C1CCC=C1
Rotational constants A, B, C (GHz): 3.74544, 0.9818, 0.85621
Dipole moment mu (Debye): 1.8936
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1412.399
Zero-point vibrational energy (Hartree): 0.182713
Internal energy at 0 K (Hartree): -387.087351
Internal energy at 298.15 K (Hartree): -387.078471
Enthalpy at 298.15 K (Hartree): -387.077527
Free energy at 298.15 K (Hartree): -387.121726
Heat capacity at 298.15 K (cal/mol K): 33.242
Atomization energy at 0 K (kcal/mol): -2036.4675078801
Atomization energy at 298.15 K (kcal/mol): -2049.559855656
Atomization enthalpy at 298.15 K (kcal/mol): -2061.414755684
Atomization free energy at 298.15 K (kcal/mol): -1895.412269806