Molecule SMILES: CCCNc1ccon1
Rotational constants A, B, C (GHz): 6.31563, 0.67938, 0.62557
Dipole moment mu (Debye): 3.4221
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1777.4506
Zero-point vibrational energy (Hartree): 0.159796
Internal energy at 0 K (Hartree): -419.202345
Internal energy at 298.15 K (Hartree): -419.193269
Enthalpy at 298.15 K (Hartree): -419.192325
Free energy at 298.15 K (Hartree): -419.237555
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -1811.418935138
Atomization energy at 298.15 K (kcal/mol): -1822.609930644
Atomization enthalpy at 298.15 K (kcal/mol): -1833.278838662
Atomization free energy at 298.15 K (kcal/mol): -1683.642415013