Molecule SMILES: CN=C1N=COC(N)=N1
Rotational constants A, B, C (GHz): 4.06576, 1.19789, 0.93099
Dipole moment mu (Debye): 4.8014
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1206.1924
Zero-point vibrational energy (Hartree): 0.113496
Internal energy at 0 K (Hartree): -450.161089
Internal energy at 298.15 K (Hartree): -450.152873
Enthalpy at 298.15 K (Hartree): -450.151929
Free energy at 298.15 K (Hartree): -450.194181
Heat capacity at 298.15 K (cal/mol K): 29.988
Atomization energy at 0 K (kcal/mol): -1488.66470106
Atomization energy at 298.15 K (kcal/mol): -1496.839888312
Atomization enthalpy at 298.15 K (kcal/mol): -1505.13681231
Atomization free energy at 298.15 K (kcal/mol): -1385.684826579