Molecule SMILES: C1C=Cn2c1nc(n2)O
Rotational constants A, B, C (GHz): 5.25642, 1.33473, 1.07148
Dipole moment mu (Debye): 3.4458
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1038.8813
Zero-point vibrational energy (Hartree): 0.104003
Internal energy at 0 K (Hartree): -432.900514
Internal energy at 298.15 K (Hartree): -432.893984
Enthalpy at 298.15 K (Hartree): -432.89304
Free energy at 298.15 K (Hartree): -432.931322
Heat capacity at 298.15 K (cal/mol K): 25.671
Atomization energy at 0 K (kcal/mol): -1474.098334643
Atomization energy at 298.15 K (kcal/mol): -1482.443576834
Atomization enthalpy at 298.15 K (kcal/mol): -1490.147504827
Atomization free energy at 298.15 K (kcal/mol): -1376.678817411