Molecule SMILES: CCNc1ccco1
Rotational constants A, B, C (GHz): 6.98484, 1.13282, 1.00116
Dipole moment mu (Debye): 1.5185
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1175.7651
Zero-point vibrational energy (Hartree): 0.142994
Internal energy at 0 K (Hartree): -363.886055
Internal energy at 298.15 K (Hartree): -363.878117
Enthalpy at 298.15 K (Hartree): -363.877173
Free energy at 298.15 K (Hartree): -363.919358
Heat capacity at 298.15 K (cal/mol K): 28.884
Atomization energy at 0 K (kcal/mol): -1665.738955734
Atomization energy at 298.15 K (kcal/mol): -1675.866950994
Atomization enthalpy at 298.15 K (kcal/mol): -1685.350494511
Atomization free energy at 298.15 K (kcal/mol): -1552.886482156