Molecule SMILES: C1c2c(n[nH]n2)OC=N1
Rotational constants A, B, C (GHz): 3.87038, 1.71299, 1.19613
Dipole moment mu (Debye): 0.9732
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 925.8996
Zero-point vibrational energy (Hartree): 0.093748
Internal energy at 0 K (Hartree): -448.932643
Internal energy at 298.15 K (Hartree): -448.926461
Enthalpy at 298.15 K (Hartree): -448.925516
Free energy at 298.15 K (Hartree): -448.963407
Heat capacity at 298.15 K (cal/mol K): 23.579
Atomization energy at 0 K (kcal/mol): -1345.65539996
Atomization energy at 298.15 K (kcal/mol): -1353.32983503
Atomization enthalpy at 298.15 K (kcal/mol): -1360.440139509
Atomization free energy at 298.15 K (kcal/mol): -1254.585646299