Molecule SMILES: O1C=C2N=CC=C2C=N1
Rotational constants A, B, C (GHz): 4.11262, 1.66551, 1.18544
Dipole moment mu (Debye): 1.4214
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 934.3669
Zero-point vibrational energy (Hartree): 0.092559
Internal energy at 0 K (Hartree): -415.609985
Internal energy at 298.15 K (Hartree): -415.604136
Enthalpy at 298.15 K (Hartree): -415.603192
Free energy at 298.15 K (Hartree): -415.640158
Heat capacity at 298.15 K (cal/mol K): 23.264
Atomization energy at 0 K (kcal/mol): -1440.73556364
Atomization energy at 298.15 K (kcal/mol): -1448.6202142251
Atomization enthalpy at 298.15 K (kcal/mol): -1455.731146213
Atomization free energy at 298.15 K (kcal/mol): -1349.911165998