Molecule SMILES: CC1=CC=NOC1=N
Rotational constants A, B, C (GHz): 3.38181, 2.29815, 1.3798
Dipole moment mu (Debye): 3.1437
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 846.4592
Zero-point vibrational energy (Hartree): 0.107634
Internal energy at 0 K (Hartree): -378.713559
Internal energy at 298.15 K (Hartree): -378.706634
Enthalpy at 298.15 K (Hartree): -378.70569
Free energy at 298.15 K (Hartree): -378.744686
Heat capacity at 298.15 K (cal/mol K): 25.823
Atomization energy at 0 K (kcal/mol): -1409.23461184
Atomization energy at 298.15 K (kcal/mol): -1417.3319879761
Atomization enthalpy at 298.15 K (kcal/mol): -1425.036543478
Atomization free energy at 298.15 K (kcal/mol): -1314.765014417