Molecule SMILES: CCCNc1ccc[nH]1
Rotational constants A, B, C (GHz): 5.44614, 0.68011, 0.65255
Dipole moment mu (Debye): 1.5574
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1799.134
Zero-point vibrational energy (Hartree): 0.184059
Internal energy at 0 K (Hartree): -383.301999
Internal energy at 298.15 K (Hartree): -383.292516
Enthalpy at 298.15 K (Hartree): -383.291572
Free energy at 298.15 K (Hartree): -383.337621
Heat capacity at 298.15 K (cal/mol K): 34.821
Atomization energy at 0 K (kcal/mol): -2010.2859498731
Atomization energy at 298.15 K (kcal/mol): -2022.999282213
Atomization enthalpy at 298.15 K (kcal/mol): -2034.854182241
Atomization free energy at 298.15 K (kcal/mol): -1869.653025356