Molecule SMILES: N=C1NC(=N)C(O1)C#C
Rotational constants A, B, C (GHz): 2.65416, 1.47906, 1.03966
Dipole moment mu (Debye): 0.5897
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1102.8107
Zero-point vibrational energy (Hartree): 0.101189
Internal energy at 0 K (Hartree): -432.858103
Internal energy at 298.15 K (Hartree): -432.850127
Enthalpy at 298.15 K (Hartree): -432.849183
Free energy at 298.15 K (Hartree): -432.891137
Heat capacity at 298.15 K (cal/mol K): 29.688
Atomization energy at 0 K (kcal/mol): -1447.485050444
Atomization energy at 298.15 K (kcal/mol): -1454.922914621
Atomization enthalpy at 298.15 K (kcal/mol): -1462.626842614
Atomization free energy at 298.15 K (kcal/mol): -1351.462368246