Molecule SMILES: CC(C#N)C#CCC#C
Rotational constants A, B, C (GHz): 4.00248, 0.63244, 0.57767
Dipole moment mu (Debye): 3.6348
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1867.3788
Zero-point vibrational energy (Hartree): 0.12134
Internal energy at 0 K (Hartree): -363.56061
Internal energy at 298.15 K (Hartree): -363.550504
Enthalpy at 298.15 K (Hartree): -363.54956
Free energy at 298.15 K (Hartree): -363.598208
Heat capacity at 298.15 K (cal/mol K): 34.823
Atomization energy at 0 K (kcal/mol): -1694.689710958
Atomization energy at 298.15 K (kcal/mol): -1702.56996898
Atomization enthalpy at 298.15 K (kcal/mol): -1711.459888983
Atomization free energy at 298.15 K (kcal/mol): -1589.032255574