Molecule SMILES: O=C1C=CC2N=CNC12
Rotational constants A, B, C (GHz): 2.96246, 1.86442, 1.30474
Dipole moment mu (Debye): 0.6694
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 926.1839
Zero-point vibrational energy (Hartree): 0.116012
Internal energy at 0 K (Hartree): -416.84907
Internal energy at 298.15 K (Hartree): -416.842395
Enthalpy at 298.15 K (Hartree): -416.841451
Free energy at 298.15 K (Hartree): -416.880425
Heat capacity at 298.15 K (cal/mol K): 25.871
Atomization energy at 0 K (kcal/mol): -1590.420932991
Atomization energy at 298.15 K (kcal/mol): -1599.56436663
Atomization enthalpy at 298.15 K (kcal/mol): -1607.861290628
Atomization free energy at 298.15 K (kcal/mol): -1486.967289215