Molecule SMILES: CC(CC#C)C(C)C#N
Rotational constants A, B, C (GHz): 2.49682, 1.01585, 0.76415
Dipole moment mu (Debye): 3.8182
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1493.2114
Zero-point vibrational energy (Hartree): 0.168165
Internal energy at 0 K (Hartree): -366.005196
Internal energy at 298.15 K (Hartree): -365.994687
Enthalpy at 298.15 K (Hartree): -365.993743
Free energy at 298.15 K (Hartree): -366.040912
Heat capacity at 298.15 K (cal/mol K): 38.057
Atomization energy at 0 K (kcal/mol): -1972.9861874041
Atomization energy at 298.15 K (kcal/mol): -1984.1677702751
Atomization enthalpy at 298.15 K (kcal/mol): -1995.429674298
Atomization free energy at 298.15 K (kcal/mol): -1839.4058365381