Molecule SMILES: CCCNc1nc[nH]n1
Rotational constants A, B, C (GHz): 6.38891, 0.7044, 0.64401
Dipole moment mu (Debye): 1.4297
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1737.5984
Zero-point vibrational energy (Hartree): 0.161391
Internal energy at 0 K (Hartree): -415.417918
Internal energy at 298.15 K (Hartree): -415.408811
Enthalpy at 298.15 K (Hartree): -415.407867
Free energy at 298.15 K (Hartree): -415.452885
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1785.817822956
Atomization energy at 298.15 K (kcal/mol): -1796.988738174
Atomization enthalpy at 298.15 K (kcal/mol): -1807.657646192
Atomization free energy at 298.15 K (kcal/mol): -1657.528627978