Molecule SMILES: CC(CC#N)C(C)C#C
Rotational constants A, B, C (GHz): 2.4594, 1.02254, 0.76355
Dipole moment mu (Debye): 4.0566
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1488.1278
Zero-point vibrational energy (Hartree): 0.168221
Internal energy at 0 K (Hartree): -366.005795
Internal energy at 298.15 K (Hartree): -365.995329
Enthalpy at 298.15 K (Hartree): -365.994385
Free energy at 298.15 K (Hartree): -366.041476
Heat capacity at 298.15 K (cal/mol K): 37.98
Atomization energy at 0 K (kcal/mol): -1973.362065295
Atomization energy at 298.15 K (kcal/mol): -1984.5706310531
Atomization enthalpy at 298.15 K (kcal/mol): -1995.832535076
Atomization free energy at 298.15 K (kcal/mol): -1839.759751614