Molecule SMILES: OC1=CC=NOC1=N
Rotational constants A, B, C (GHz): 3.57853, 2.36461, 1.4238
Dipole moment mu (Debye): 1.442
Isotropic polarizability alpha (Bohr^3): 61.91
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 785.7113
Zero-point vibrational energy (Hartree): 0.085193
Internal energy at 0 K (Hartree): -414.65203
Internal energy at 298.15 K (Hartree): -414.645889
Enthalpy at 298.15 K (Hartree): -414.644945
Free energy at 298.15 K (Hartree): -414.682278
Heat capacity at 298.15 K (cal/mol K): 23.491
Atomization energy at 0 K (kcal/mol): -1234.2913777301
Atomization energy at 298.15 K (kcal/mol): -1241.102987925
Atomization enthalpy at 298.15 K (kcal/mol): -1247.621551417
Atomization free energy at 298.15 K (kcal/mol): -1152.3851379961