Molecule SMILES: N=C1CC2=C(N1)OC=N2
Rotational constants A, B, C (GHz): 4.97617, 1.33048, 1.05851
Dipole moment mu (Debye): 2.8528
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1043.5102
Zero-point vibrational energy (Hartree): 0.103815
Internal energy at 0 K (Hartree): -432.890044
Internal energy at 298.15 K (Hartree): -432.883379
Enthalpy at 298.15 K (Hartree): -432.882435
Free energy at 298.15 K (Hartree): -432.92113
Heat capacity at 298.15 K (cal/mol K): 25.953
Atomization energy at 0 K (kcal/mol): -1467.528315413
Atomization energy at 298.15 K (kcal/mol): -1475.788843889
Atomization enthalpy at 298.15 K (kcal/mol): -1483.492771882
Atomization free energy at 298.15 K (kcal/mol): -1370.283245683