Molecule SMILES: CCCNc1ccn[nH]1
Rotational constants A, B, C (GHz): 6.31272, 0.68062, 0.62216
Dipole moment mu (Debye): 3.7943
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1798.2533
Zero-point vibrational energy (Hartree): 0.17278
Internal energy at 0 K (Hartree): -399.347009
Internal energy at 298.15 K (Hartree): -399.337706
Enthalpy at 298.15 K (Hartree): -399.336762
Free energy at 298.15 K (Hartree): -399.38199
Heat capacity at 298.15 K (cal/mol K): 33.789
Atomization energy at 0 K (kcal/mol): -1889.9259586191
Atomization energy at 298.15 K (kcal/mol): -1901.8630623261
Atomization enthalpy at 298.15 K (kcal/mol): -1913.124966349
Atomization free energy at 298.15 K (kcal/mol): -1755.2681748