Molecule SMILES: CC(C#N)C(C)C#N
Rotational constants A, B, C (GHz): 2.45641, 1.85227, 1.11556
Dipole moment mu (Debye): 6.244
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.3271
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1041.5195
Zero-point vibrational energy (Hartree): 0.129479
Internal energy at 0 K (Hartree): -342.819977
Internal energy at 298.15 K (Hartree): -342.811091
Enthalpy at 298.15 K (Hartree): -342.810146
Free energy at 298.15 K (Hartree): -342.85359
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -1612.346097451
Atomization energy at 298.15 K (kcal/mol): -1620.990661435
Atomization enthalpy at 298.15 K (kcal/mol): -1629.880581438
Atomization free energy at 298.15 K (kcal/mol): -1506.321549302