Molecule SMILES: CC(C#N)C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.51264, 1.23293, 1.04084
Dipole moment mu (Debye): 3.4554
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1240.027
Zero-point vibrational energy (Hartree): 0.167516
Internal energy at 0 K (Hartree): -366.005604
Internal energy at 298.15 K (Hartree): -365.995039
Enthalpy at 298.15 K (Hartree): -365.994094
Free energy at 298.15 K (Hartree): -366.040464
Heat capacity at 298.15 K (cal/mol K): 39.125
Atomization energy at 0 K (kcal/mol): -1973.242211076
Atomization energy at 298.15 K (kcal/mol): -1984.3886534431
Atomization enthalpy at 298.15 K (kcal/mol): -1995.649929957
Atomization free energy at 298.15 K (kcal/mol): -1839.124712506