Molecule SMILES: C1C2NC3=C(ON=C3)C12
Rotational constants A, B, C (GHz): 4.08199, 1.59002, 1.24924
Dipole moment mu (Debye): 3.9982
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 951.9612
Zero-point vibrational energy (Hartree): 0.115983
Internal energy at 0 K (Hartree): -416.765025
Internal energy at 298.15 K (Hartree): -416.758845
Enthalpy at 298.15 K (Hartree): -416.757901
Free energy at 298.15 K (Hartree): -416.795441
Heat capacity at 298.15 K (cal/mol K): 25.319
Atomization energy at 0 K (kcal/mol): -1537.681939086
Atomization energy at 298.15 K (kcal/mol): -1547.13598968
Atomization enthalpy at 298.15 K (kcal/mol): -1555.432913678
Atomization free energy at 298.15 K (kcal/mol): -1433.639064359