Molecule SMILES: CCNc1ccno1
Rotational constants A, B, C (GHz): 7.23739, 1.13877, 1.0011
Dipole moment mu (Debye): 4.0448
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1153.9942
Zero-point vibrational energy (Hartree): 0.131205
Internal energy at 0 K (Hartree): -379.91693
Internal energy at 298.15 K (Hartree): -379.909146
Enthalpy at 298.15 K (Hartree): -379.908202
Free energy at 298.15 K (Hartree): -379.949779
Heat capacity at 298.15 K (cal/mol K): 27.947
Atomization energy at 0 K (kcal/mol): -1536.509124765
Atomization energy at 298.15 K (kcal/mol): -1545.8445761581
Atomization enthalpy at 298.15 K (kcal/mol): -1554.73512367
Atomization free energy at 298.15 K (kcal/mol): -1429.749136068