Molecule SMILES: CC1N=C(N)OC1C#N
Rotational constants A, B, C (GHz): 2.59493, 1.43598, 1.06499
Dipole moment mu (Debye): 2.8133
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1126.6962
Zero-point vibrational energy (Hartree): 0.125168
Internal energy at 0 K (Hartree): -434.104399
Internal energy at 298.15 K (Hartree): -434.095883
Enthalpy at 298.15 K (Hartree): -434.094939
Free energy at 298.15 K (Hartree): -434.137909
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1601.695387194
Atomization energy at 298.15 K (kcal/mol): -1610.571501999
Atomization enthalpy at 298.15 K (kcal/mol): -1619.461422002
Atomization free energy at 298.15 K (kcal/mol): -1492.600437508