Molecule SMILES: NC=NC(C#C)C(N)=O
Rotational constants A, B, C (GHz): 2.24361, 1.21613, 0.83398
Dipole moment mu (Debye): 0.6174
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1341.5386
Zero-point vibrational energy (Hartree): 0.122125
Internal energy at 0 K (Hartree): -434.061467
Internal energy at 298.15 K (Hartree): -434.051448
Enthalpy at 298.15 K (Hartree): -434.050504
Free energy at 298.15 K (Hartree): -434.097304
Heat capacity at 298.15 K (cal/mol K): 35.897
Atomization energy at 0 K (kcal/mol): -1574.755170806
Atomization energy at 298.15 K (kcal/mol): -1582.688139584
Atomization enthalpy at 298.15 K (kcal/mol): -1591.578059587
Atomization free energy at 298.15 K (kcal/mol): -1467.120434563