Molecule SMILES: c1cnnccc1=NO
Rotational constants A, B, C (GHz): 3.70281, 1.2573, 0.96294
Dipole moment mu (Debye): 2.86
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0977
HOMO-LUMO gap (Hartree): 0.1309
Electronic spatial extent r2 (Bohr^2): 1134.9177
Zero-point vibrational energy (Hartree): 0.101461
Internal energy at 0 K (Hartree): -432.784441
Internal energy at 298.15 K (Hartree): -432.77704
Enthalpy at 298.15 K (Hartree): -432.776096
Free energy at 298.15 K (Hartree): -432.816461
Heat capacity at 298.15 K (cal/mol K): 27.971
Atomization energy at 0 K (kcal/mol): -1401.261482486
Atomization energy at 298.15 K (kcal/mol): -1409.060164338
Atomization enthalpy at 298.15 K (kcal/mol): -1416.764092331
Atomization free energy at 298.15 K (kcal/mol): -1304.6025061621