Molecule SMILES: c1c(n[nH]c1N)CC#N
Rotational constants A, B, C (GHz): 4.07047, 0.95801, 0.8172
Dipole moment mu (Debye): 5.1546
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1339.786
Zero-point vibrational energy (Hartree): 0.114642
Internal energy at 0 K (Hartree): -413.023215
Internal energy at 298.15 K (Hartree): -413.014803
Enthalpy at 298.15 K (Hartree): -413.013858
Free energy at 298.15 K (Hartree): -413.057176
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1538.823377957
Atomization energy at 298.15 K (kcal/mol): -1546.876200954
Atomization enthalpy at 298.15 K (kcal/mol): -1555.172497443
Atomization free energy at 298.15 K (kcal/mol): -1436.6448324691