Molecule SMILES: c1ccnccc[nH]c1
Rotational constants A, B, C (GHz): 2.09068, 1.91663, 1.07411
Dipole moment mu (Debye): 3.8711
Isotropic polarizability alpha (Bohr^3): 93.4
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1107.8168
Zero-point vibrational energy (Hartree): 0.139319
Internal energy at 0 K (Hartree): -380.862203
Internal energy at 298.15 K (Hartree): -380.85459
Enthalpy at 298.15 K (Hartree): -380.853645
Free energy at 298.15 K (Hartree): -380.894531
Heat capacity at 298.15 K (cal/mol K): 29.363
Atomization energy at 0 K (kcal/mol): -1734.995241537
Atomization energy at 298.15 K (kcal/mol): -1745.327804731
Atomization enthalpy at 298.15 K (kcal/mol): -1754.81009323
Atomization free energy at 298.15 K (kcal/mol): -1619.037225918