Molecule SMILES: CCNc1ccc[nH]1
Rotational constants A, B, C (GHz): 6.61146, 1.08499, 0.99243
Dipole moment mu (Debye): 1.4988
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1212.3991
Zero-point vibrational energy (Hartree): 0.15568
Internal energy at 0 K (Hartree): -344.013649
Internal energy at 298.15 K (Hartree): -344.005538
Enthalpy at 298.15 K (Hartree): -344.004594
Free energy at 298.15 K (Hartree): -344.04695
Heat capacity at 298.15 K (cal/mol K): 29.927
Atomization energy at 0 K (kcal/mol): -1733.534400585
Atomization energy at 298.15 K (kcal/mol): -1744.442389532
Atomization enthalpy at 298.15 K (kcal/mol): -1754.518929054
Atomization free energy at 298.15 K (kcal/mol): -1613.943107856