Molecule SMILES: C(c1c(onn1)C#N)N
Rotational constants A, B, C (GHz): 2.16071, 1.78656, 0.99651
Dipole moment mu (Debye): 4.0572
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0845
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1090.5986
Zero-point vibrational energy (Hartree): 0.089687
Internal energy at 0 K (Hartree): -448.899816
Internal energy at 298.15 K (Hartree): -448.891835
Enthalpy at 298.15 K (Hartree): -448.890891
Free energy at 298.15 K (Hartree): -448.93326
Heat capacity at 298.15 K (cal/mol K): 27.959
Atomization energy at 0 K (kcal/mol): -1325.056162017
Atomization energy at 298.15 K (kcal/mol): -1331.601708396
Atomization enthalpy at 298.15 K (kcal/mol): -1338.712640384
Atomization free energy at 298.15 K (kcal/mol): -1235.668132476