Molecule SMILES: c1ccnnc1
Rotational constants A, B, C (GHz): 6.27422, 5.98676, 3.06356
Dipole moment mu (Debye): 3.9853
Isotropic polarizability alpha (Bohr^3): 48.99
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 412.1508
Zero-point vibrational energy (Hartree): 0.076104
Internal energy at 0 K (Hartree): -264.226909
Internal energy at 298.15 K (Hartree): -264.222683
Enthalpy at 298.15 K (Hartree): -264.221738
Free energy at 298.15 K (Hartree): -264.254291
Heat capacity at 298.15 K (cal/mol K): 15.478
Atomization energy at 0 K (kcal/mol): -1048.571931563
Atomization energy at 298.15 K (kcal/mol): -1054.808116005
Atomization enthalpy at 298.15 K (kcal/mol): -1060.141314996
Atomization free energy at 298.15 K (kcal/mol): -983.633535189