Molecule SMILES: N=C1OC=NN1CC#C
Rotational constants A, B, C (GHz): 3.07505, 1.28777, 1.04228
Dipole moment mu (Debye): 1.4996
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1121.794
Zero-point vibrational energy (Hartree): 0.100533
Internal energy at 0 K (Hartree): -432.829293
Internal energy at 298.15 K (Hartree): -432.82121
Enthalpy at 298.15 K (Hartree): -432.820266
Free energy at 298.15 K (Hartree): -432.863203
Heat capacity at 298.15 K (cal/mol K): 29.12
Atomization energy at 0 K (kcal/mol): -1429.406516154
Atomization energy at 298.15 K (kcal/mol): -1436.777236868
Atomization enthalpy at 298.15 K (kcal/mol): -1444.481164861
Atomization free energy at 298.15 K (kcal/mol): -1333.93353184