Molecule SMILES: C1OC1C1=NOC=N1
Rotational constants A, B, C (GHz): 6.634, 1.4582, 1.29883
Dipole moment mu (Debye): 2.3266
Isotropic polarizability alpha (Bohr^3): 55.58
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 881.2815
Zero-point vibrational energy (Hartree): 0.084764
Internal energy at 0 K (Hartree): -414.625876
Internal energy at 298.15 K (Hartree): -414.619635
Enthalpy at 298.15 K (Hartree): -414.618691
Free energy at 298.15 K (Hartree): -414.657424
Heat capacity at 298.15 K (cal/mol K): 21.836
Atomization energy at 0 K (kcal/mol): -1217.879507344
Atomization energy at 298.15 K (kcal/mol): -1224.6283666391
Atomization enthalpy at 298.15 K (kcal/mol): -1231.1469301311
Atomization free energy at 298.15 K (kcal/mol): -1136.7890293101