Molecule SMILES: CN=C1OC=NC=N1
Rotational constants A, B, C (GHz): 5.37801, 1.72464, 1.31656
Dipole moment mu (Debye): 2.7971
Isotropic polarizability alpha (Bohr^3): 64.78
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 873.7428
Zero-point vibrational energy (Hartree): 0.096121
Internal energy at 0 K (Hartree): -394.800153
Internal energy at 298.15 K (Hartree): -394.793066
Enthalpy at 298.15 K (Hartree): -394.792122
Free energy at 298.15 K (Hartree): -394.832727
Heat capacity at 298.15 K (cal/mol K): 24.374
Atomization energy at 0 K (kcal/mol): -1314.9689548421
Atomization energy at 298.15 K (kcal/mol): -1322.075494267
Atomization enthalpy at 298.15 K (kcal/mol): -1329.187053764
Atomization free energy at 298.15 K (kcal/mol): -1227.784736909