Molecule SMILES: CN(C=O)C(=N)CC#C
Rotational constants A, B, C (GHz): 4.6077, 0.84914, 0.72709
Dipole moment mu (Debye): 4.2978
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1484.704
Zero-point vibrational energy (Hartree): 0.133897
Internal energy at 0 K (Hartree): -417.999902
Internal energy at 298.15 K (Hartree): -417.990164
Enthalpy at 298.15 K (Hartree): -417.98922
Free energy at 298.15 K (Hartree): -418.035401
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -1684.726750565
Atomization energy at 298.15 K (kcal/mol): -1693.725229625
Atomization enthalpy at 298.15 K (kcal/mol): -1703.208145633
Atomization free energy at 298.15 K (kcal/mol): -1570.502542313