Molecule SMILES: CC1=COC(O)=NC1=N
Rotational constants A, B, C (GHz): 3.25503, 1.41547, 0.99247
Dipole moment mu (Debye): 4.3847
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1127.1303
Zero-point vibrational energy (Hartree): 0.113688
Internal energy at 0 K (Hartree): -453.992218
Internal energy at 298.15 K (Hartree): -453.984389
Enthalpy at 298.15 K (Hartree): -453.983445
Free energy at 298.15 K (Hartree): -454.024563
Heat capacity at 298.15 K (cal/mol K): 29.49
Atomization energy at 0 K (kcal/mol): -1543.5717385601
Atomization energy at 298.15 K (kcal/mol): -1551.990399304
Atomization enthalpy at 298.15 K (kcal/mol): -1560.287323302
Atomization free energy at 298.15 K (kcal/mol): -1440.483305022