Molecule SMILES: N=C1NC2=C(O1)C=CN2
Rotational constants A, B, C (GHz): 5.18288, 1.35101, 1.07409
Dipole moment mu (Debye): 4.0871
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1035.0448
Zero-point vibrational energy (Hartree): 0.104125
Internal energy at 0 K (Hartree): -432.892267
Internal energy at 298.15 K (Hartree): -432.88544
Enthalpy at 298.15 K (Hartree): -432.884496
Free energy at 298.15 K (Hartree): -432.923276
Heat capacity at 298.15 K (cal/mol K): 27.107
Atomization energy at 0 K (kcal/mol): -1468.92326792
Atomization energy at 298.15 K (kcal/mol): -1477.082139938
Atomization enthalpy at 298.15 K (kcal/mol): -1484.786067931
Atomization free energy at 298.15 K (kcal/mol): -1371.629879997