Molecule SMILES: CC(CC#N)(C#C)C#C
Rotational constants A, B, C (GHz): 2.36372, 1.24314, 1.0273
Dipole moment mu (Debye): 3.4935
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1206.3855
Zero-point vibrational energy (Hartree): 0.120298
Internal energy at 0 K (Hartree): -363.554936
Internal energy at 298.15 K (Hartree): -363.545066
Enthalpy at 298.15 K (Hartree): -363.544122
Free energy at 298.15 K (Hartree): -363.589477
Heat capacity at 298.15 K (cal/mol K): 35.909
Atomization energy at 0 K (kcal/mol): -1691.1292248921
Atomization energy at 298.15 K (kcal/mol): -1699.1575750381
Atomization enthalpy at 298.15 K (kcal/mol): -1708.047495041
Atomization free energy at 298.15 K (kcal/mol): -1583.5534744951