Molecule SMILES: CNC(C#N)C(C)C
Rotational constants A, B, C (GHz): 2.42403, 1.67957, 1.059
Dipole moment mu (Debye): 3.0217
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1158.4078
Zero-point vibrational energy (Hartree): 0.175927
Internal energy at 0 K (Hartree): -345.19789
Internal energy at 298.15 K (Hartree): -345.188039
Enthalpy at 298.15 K (Hartree): -345.187095
Free energy at 298.15 K (Hartree): -345.232383
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -1848.80466634
Atomization energy at 298.15 K (kcal/mol): -1860.397895115
Atomization enthalpy at 298.15 K (kcal/mol): -1871.660426647
Atomization free energy at 298.15 K (kcal/mol): -1716.590402567