Molecule SMILES: C1C2NC3=NOC=C3C12
Rotational constants A, B, C (GHz): 4.11025, 1.58281, 1.25015
Dipole moment mu (Debye): 4.0475
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 950.7038
Zero-point vibrational energy (Hartree): 0.116025
Internal energy at 0 K (Hartree): -416.777828
Internal energy at 298.15 K (Hartree): -416.771644
Enthalpy at 298.15 K (Hartree): -416.7707
Free energy at 298.15 K (Hartree): -416.80817
Heat capacity at 298.15 K (cal/mol K): 25.539
Atomization energy at 0 K (kcal/mol): -1545.715936813
Atomization energy at 298.15 K (kcal/mol): -1555.167477371
Atomization enthalpy at 298.15 K (kcal/mol): -1563.464401369
Atomization free energy at 298.15 K (kcal/mol): -1441.62662642