Molecule SMILES: CC(N)C#N
Rotational constants A, B, C (GHz): 8.30095, 3.97615, 2.93764
Dipole moment mu (Debye): 2.7429
Isotropic polarizability alpha (Bohr^3): 42.87
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 440.0738
Zero-point vibrational energy (Hartree): 0.091554
Internal energy at 0 K (Hartree): -227.338075
Internal energy at 298.15 K (Hartree): -227.332253
Enthalpy at 298.15 K (Hartree): -227.331309
Free energy at 298.15 K (Hartree): -227.366638
Heat capacity at 298.15 K (cal/mol K): 19.946
Atomization energy at 0 K (kcal/mol): -1021.835028091
Atomization energy at 298.15 K (kcal/mol): -1027.957633404
Atomization enthalpy at 298.15 K (kcal/mol): -1033.885083418
Atomization free energy at 298.15 K (kcal/mol): -953.393876479