Molecule SMILES: CC1N=COC1C#N
Rotational constants A, B, C (GHz): 3.27278, 2.07001, 1.43208
Dipole moment mu (Debye): 2.7881
Isotropic polarizability alpha (Bohr^3): 61.77
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 843.5182
Zero-point vibrational energy (Hartree): 0.108053
Internal energy at 0 K (Hartree): -378.745125
Internal energy at 298.15 K (Hartree): -378.737891
Enthalpy at 298.15 K (Hartree): -378.736947
Free energy at 298.15 K (Hartree): -378.777289
Heat capacity at 298.15 K (cal/mol K): 25.774
Atomization energy at 0 K (kcal/mol): -1429.042560934
Atomization energy at 298.15 K (kcal/mol): -1436.946036789
Atomization enthalpy at 298.15 K (kcal/mol): -1444.650592291
Atomization free energy at 298.15 K (kcal/mol): -1335.223690344