Molecule SMILES: CC1=CCC2OC12C#N
Rotational constants A, B, C (GHz): 2.46078, 1.69843, 1.16034
Dipole moment mu (Debye): 4.2587
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1058.1957
Zero-point vibrational energy (Hartree): 0.123895
Internal energy at 0 K (Hartree): -400.756115
Internal energy at 298.15 K (Hartree): -400.748151
Enthalpy at 298.15 K (Hartree): -400.747207
Free energy at 298.15 K (Hartree): -400.788501
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1680.6950052401
Atomization energy at 298.15 K (kcal/mol): -1689.9187600311
Atomization enthalpy at 298.15 K (kcal/mol): -1698.808680034
Atomization free energy at 298.15 K (kcal/mol): -1571.5109492761