Molecule SMILES: CC(C#N)C1CN1
Rotational constants A, B, C (GHz): 3.54863, 2.47036, 1.72276
Dipole moment mu (Debye): 3.1562
Isotropic polarizability alpha (Bohr^3): 60.52
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 752.6303
Zero-point vibrational energy (Hartree): 0.125626
Internal energy at 0 K (Hartree): -304.687547
Internal energy at 298.15 K (Hartree): -304.680263
Enthalpy at 298.15 K (Hartree): -304.679319
Free energy at 298.15 K (Hartree): -304.718937
Heat capacity at 298.15 K (cal/mol K): 25.97
Atomization energy at 0 K (kcal/mol): -1433.093131529
Atomization energy at 298.15 K (kcal/mol): -1441.8537846781
Atomization enthalpy at 298.15 K (kcal/mol): -1450.151963694
Atomization free energy at 298.15 K (kcal/mol): -1334.800749278