Molecule SMILES: c1c2c(n[nH]1)OC=NC2
Rotational constants A, B, C (GHz): 3.84697, 1.66333, 1.16952
Dipole moment mu (Debye): 3.2363
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 958.4187
Zero-point vibrational energy (Hartree): 0.105418
Internal energy at 0 K (Hartree): -432.893137
Internal energy at 298.15 K (Hartree): -432.886757
Enthalpy at 298.15 K (Hartree): -432.885813
Free energy at 298.15 K (Hartree): -432.92405
Heat capacity at 298.15 K (cal/mol K): 24.736
Atomization energy at 0 K (kcal/mol): -1469.46920075
Atomization energy at 298.15 K (kcal/mol): -1477.908569291
Atomization enthalpy at 298.15 K (kcal/mol): -1485.612497284
Atomization free energy at 298.15 K (kcal/mol): -1372.115571963