Molecule SMILES: N=C1OC=NC(=N)C=C1
Rotational constants A, B, C (GHz): 3.65941, 1.35979, 0.9914
Dipole moment mu (Debye): 1.8543
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0778
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1104.3975
Zero-point vibrational energy (Hartree): 0.10313
Internal energy at 0 K (Hartree): -432.884683
Internal energy at 298.15 K (Hartree): -432.877373
Enthalpy at 298.15 K (Hartree): -432.876429
Free energy at 298.15 K (Hartree): -432.917501
Heat capacity at 298.15 K (cal/mol K): 26.926
Atomization energy at 0 K (kcal/mol): -1464.164239664
Atomization energy at 298.15 K (kcal/mol): -1472.020024835
Atomization enthalpy at 298.15 K (kcal/mol): -1479.723952828
Atomization free energy at 298.15 K (kcal/mol): -1368.006015522