Molecule SMILES: CC1OC=NC1C#N
Rotational constants A, B, C (GHz): 3.29816, 2.05656, 1.42943
Dipole moment mu (Debye): 4.0783
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 843.7163
Zero-point vibrational energy (Hartree): 0.108183
Internal energy at 0 K (Hartree): -378.74814
Internal energy at 298.15 K (Hartree): -378.74091
Enthalpy at 298.15 K (Hartree): -378.739966
Free energy at 298.15 K (Hartree): -378.780396
Heat capacity at 298.15 K (cal/mol K): 25.703
Atomization energy at 0 K (kcal/mol): -1430.934500569
Atomization energy at 298.15 K (kcal/mol): -1438.84048646
Atomization enthalpy at 298.15 K (kcal/mol): -1446.545041962
Atomization free energy at 298.15 K (kcal/mol): -1337.173360807