Molecule SMILES: N=C1NC=CC=NC1=N
Rotational constants A, B, C (GHz): 2.61498, 1.81904, 1.08516
Dipole moment mu (Debye): 4.0367
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 1042.9207
Zero-point vibrational energy (Hartree): 0.116598
Internal energy at 0 K (Hartree): -413.011097
Internal energy at 298.15 K (Hartree): -413.003792
Enthalpy at 298.15 K (Hartree): -413.002848
Free energy at 298.15 K (Hartree): -413.044465
Heat capacity at 298.15 K (cal/mol K): 27.51
Atomization energy at 0 K (kcal/mol): -1531.219223895
Atomization energy at 298.15 K (kcal/mol): -1539.966699355
Atomization enthalpy at 298.15 K (kcal/mol): -1548.263623353
Atomization free energy at 298.15 K (kcal/mol): -1428.66856557