Molecule SMILES: c1c(n[nH]n1)NCC#N
Rotational constants A, B, C (GHz): 7.56452, 0.75659, 0.69438
Dipole moment mu (Debye): 2.9771
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1483.3727
Zero-point vibrational energy (Hartree): 0.103589
Internal energy at 0 K (Hartree): -429.04808
Internal energy at 298.15 K (Hartree): -429.040142
Enthalpy at 298.15 K (Hartree): -429.039197
Free energy at 298.15 K (Hartree): -429.081919
Heat capacity at 298.15 K (cal/mol K): 27.71
Atomization energy at 0 K (kcal/mol): -1405.822217898
Atomization energy at 298.15 K (kcal/mol): -1413.283299908
Atomization enthalpy at 298.15 K (kcal/mol): -1420.986600392
Atomization free energy at 298.15 K (kcal/mol): -1309.944490279