Molecule SMILES: O1N=CC=C2N=CC=C12
Rotational constants A, B, C (GHz): 3.9937, 1.73686, 1.21044
Dipole moment mu (Debye): 0.672
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.1403
Electronic spatial extent r2 (Bohr^2): 922.3598
Zero-point vibrational energy (Hartree): 0.092208
Internal energy at 0 K (Hartree): -415.604051
Internal energy at 298.15 K (Hartree): -415.598174
Enthalpy at 298.15 K (Hartree): -415.59723
Free energy at 298.15 K (Hartree): -415.634205
Heat capacity at 298.15 K (cal/mol K): 23.467
Atomization energy at 0 K (kcal/mol): -1437.0119252341
Atomization energy at 298.15 K (kcal/mol): -1444.879005567
Atomization enthalpy at 298.15 K (kcal/mol): -1451.989937555
Atomization free energy at 298.15 K (kcal/mol): -1346.175604921