Molecule SMILES: CC(=NC)OCC#N
Rotational constants A, B, C (GHz): 5.32914, 0.98785, 0.84646
Dipole moment mu (Debye): 4.6654
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1310.9354
Zero-point vibrational energy (Hartree): 0.128007
Internal energy at 0 K (Hartree): -379.935934
Internal energy at 298.15 K (Hartree): -379.926495
Enthalpy at 298.15 K (Hartree): -379.92555
Free energy at 298.15 K (Hartree): -379.971699
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -1548.434305801
Atomization energy at 298.15 K (kcal/mol): -1556.731229799
Atomization enthalpy at 298.15 K (kcal/mol): -1565.621149802
Atomization free energy at 298.15 K (kcal/mol): -1443.504133348