Molecule SMILES: CCNc1ccccc1
Rotational constants A, B, C (GHz): 4.82832, 0.88457, 0.75619
Dipole moment mu (Debye): 1.8688
Isotropic polarizability alpha (Bohr^3): 92.55
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1529.0231
Zero-point vibrational energy (Hartree): 0.173234
Internal energy at 0 K (Hartree): -366.081558
Internal energy at 298.15 K (Hartree): -366.072963
Enthalpy at 298.15 K (Hartree): -366.072019
Free energy at 298.15 K (Hartree): -366.11508
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -2020.904029662
Atomization energy at 298.15 K (kcal/mol): -2033.2866647591
Atomization enthalpy at 298.15 K (kcal/mol): -2044.548568782
Atomization free energy at 298.15 K (kcal/mol): -1885.94692405