Molecule SMILES: CC1=NOC=CC1=N
Rotational constants A, B, C (GHz): 3.32265, 2.32517, 1.37945
Dipole moment mu (Debye): 2.3238
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 845.4922
Zero-point vibrational energy (Hartree): 0.107893
Internal energy at 0 K (Hartree): -378.707023
Internal energy at 298.15 K (Hartree): -378.700189
Enthalpy at 298.15 K (Hartree): -378.699244
Free energy at 298.15 K (Hartree): -378.73798
Heat capacity at 298.15 K (cal/mol K): 25.791
Atomization energy at 0 K (kcal/mol): -1405.133213016
Atomization energy at 298.15 K (kcal/mol): -1413.287692471
Atomization enthalpy at 298.15 K (kcal/mol): -1420.991620464
Atomization free energy at 298.15 K (kcal/mol): -1310.556939063