Molecule SMILES: c1ncn(n1)CCC#N
Rotational constants A, B, C (GHz): 7.05532, 0.76244, 0.71756
Dipole moment mu (Debye): 1.542
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1476.2749
Zero-point vibrational energy (Hartree): 0.115278
Internal energy at 0 K (Hartree): -413.025673
Internal energy at 298.15 K (Hartree): -413.017805
Enthalpy at 298.15 K (Hartree): -413.016861
Free energy at 298.15 K (Hartree): -413.059523
Heat capacity at 298.15 K (cal/mol K): 27.317
Atomization energy at 0 K (kcal/mol): -1540.365795079
Atomization energy at 298.15 K (kcal/mol): -1548.759982972
Atomization enthalpy at 298.15 K (kcal/mol): -1557.05690697
Atomization free energy at 298.15 K (kcal/mol): -1438.117596092