Molecule SMILES: N=COC1=CNC=N1
Rotational constants A, B, C (GHz): 8.05017, 1.23997, 1.07447
Dipole moment mu (Debye): 4.9598
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1019.4118
Zero-point vibrational energy (Hartree): 0.097523
Internal energy at 0 K (Hartree): -394.810379
Internal energy at 298.15 K (Hartree): -394.803457
Enthalpy at 298.15 K (Hartree): -394.802513
Free energy at 298.15 K (Hartree): -394.84278
Heat capacity at 298.15 K (cal/mol K): 24.513
Atomization energy at 0 K (kcal/mol): -1321.385861876
Atomization energy at 298.15 K (kcal/mol): -1328.595940286
Atomization enthalpy at 298.15 K (kcal/mol): -1335.707499783
Atomization free energy at 298.15 K (kcal/mol): -1234.093084886