Molecule SMILES: CC(CCC#C)CC#N
Rotational constants A, B, C (GHz): 5.5253, 0.58757, 0.5528
Dipole moment mu (Debye): 3.3272
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1937.7694
Zero-point vibrational energy (Hartree): 0.168462
Internal energy at 0 K (Hartree): -366.005049
Internal energy at 298.15 K (Hartree): -365.994524
Enthalpy at 298.15 K (Hartree): -365.993579
Free energy at 298.15 K (Hartree): -366.041451
Heat capacity at 298.15 K (cal/mol K): 37.409
Atomization energy at 0 K (kcal/mol): -1972.893943581
Atomization energy at 298.15 K (kcal/mol): -1984.0654863081
Atomization enthalpy at 298.15 K (kcal/mol): -1995.326762822
Atomization free energy at 298.15 K (kcal/mol): -1839.7440638891