Molecule SMILES: NC1=C(NC(=N)O1)C#C
Rotational constants A, B, C (GHz): 3.06468, 1.32432, 0.92668
Dipole moment mu (Debye): 3.7392
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1176.6241
Zero-point vibrational energy (Hartree): 0.100452
Internal energy at 0 K (Hartree): -432.85905
Internal energy at 298.15 K (Hartree): -432.850496
Enthalpy at 298.15 K (Hartree): -432.849552
Free energy at 298.15 K (Hartree): -432.89193
Heat capacity at 298.15 K (cal/mol K): 32.157
Atomization energy at 0 K (kcal/mol): -1448.079301467
Atomization energy at 298.15 K (kcal/mol): -1455.154465442
Atomization enthalpy at 298.15 K (kcal/mol): -1462.858393435
Atomization free energy at 298.15 K (kcal/mol): -1351.959982883