Molecule SMILES: N=C(OC(=O)C#C)C#N
Rotational constants A, B, C (GHz): 3.68882, 0.96015, 0.8409
Dipole moment mu (Debye): 2.5412
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.3074
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1288.3292
Zero-point vibrational energy (Hartree): 0.062841
Internal energy at 0 K (Hartree): -451.527489
Internal energy at 298.15 K (Hartree): -451.518858
Enthalpy at 298.15 K (Hartree): -451.517914
Free energy at 298.15 K (Hartree): -451.562355
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1252.635348327
Atomization energy at 298.15 K (kcal/mol): -1256.996535877
Atomization enthalpy at 298.15 K (kcal/mol): -1262.921475855
Atomization free energy at 298.15 K (kcal/mol): -1177.870788522