Molecule SMILES: CCNc1ccon1
Rotational constants A, B, C (GHz): 7.30996, 1.0923, 0.96972
Dipole moment mu (Debye): 3.3489
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1180.6608
Zero-point vibrational energy (Hartree): 0.131474
Internal energy at 0 K (Hartree): -379.913838
Internal energy at 298.15 K (Hartree): -379.906165
Enthalpy at 298.15 K (Hartree): -379.905221
Free energy at 298.15 K (Hartree): -379.946624
Heat capacity at 298.15 K (cal/mol K): 27.614
Atomization energy at 0 K (kcal/mol): -1534.568866937
Atomization energy at 298.15 K (kcal/mol): -1543.973971829
Atomization enthalpy at 298.15 K (kcal/mol): -1552.864519341
Atomization free energy at 298.15 K (kcal/mol): -1427.769345173