Molecule SMILES: CC1=C(N)OC=NC1=N
Rotational constants A, B, C (GHz): 2.37392, 1.87708, 1.05617
Dipole moment mu (Debye): 4.6689
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1079.9184
Zero-point vibrational energy (Hartree): 0.125617
Internal energy at 0 K (Hartree): -434.10689
Internal energy at 298.15 K (Hartree): -434.098493
Enthalpy at 298.15 K (Hartree): -434.097548
Free energy at 298.15 K (Hartree): -434.140404
Heat capacity at 298.15 K (cal/mol K): 31.071
Atomization energy at 0 K (kcal/mol): -1603.2585121131
Atomization energy at 298.15 K (kcal/mol): -1612.209300489
Atomization enthalpy at 298.15 K (kcal/mol): -1621.098592983
Atomization free energy at 298.15 K (kcal/mol): -1494.166072463