Molecule SMILES: CN=C1OC=NOC1=N
Rotational constants A, B, C (GHz): 2.76312, 1.58459, 1.01334
Dipole moment mu (Debye): 2.9886
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1100.2803
Zero-point vibrational energy (Hartree): 0.099662
Internal energy at 0 K (Hartree): -469.964681
Internal energy at 298.15 K (Hartree): -469.956418
Enthalpy at 298.15 K (Hartree): -469.955474
Free energy at 298.15 K (Hartree): -469.998954
Heat capacity at 298.15 K (cal/mol K): 28.661
Atomization energy at 0 K (kcal/mol): -1377.687851883
Atomization energy at 298.15 K (kcal/mol): -1384.944993468
Atomization enthalpy at 298.15 K (kcal/mol): -1392.648921461
Atomization free energy at 298.15 K (kcal/mol): -1282.186629664