Molecule SMILES: CCNc1cc[nH]n1
Rotational constants A, B, C (GHz): 7.16636, 1.09964, 0.97256
Dipole moment mu (Debye): 1.4371
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.1896
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1194.0315
Zero-point vibrational energy (Hartree): 0.144361
Internal energy at 0 K (Hartree): -360.061672
Internal energy at 298.15 K (Hartree): -360.053733
Enthalpy at 298.15 K (Hartree): -360.052789
Free energy at 298.15 K (Hartree): -360.094667
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1615.065093948
Atomization energy at 298.15 K (kcal/mol): -1625.19183419
Atomization enthalpy at 298.15 K (kcal/mol): -1634.675377707
Atomization free energy at 298.15 K (kcal/mol): -1501.659157432