Molecule SMILES: CC(C)(C#C)C#CC#C
Rotational constants A, B, C (GHz): 2.96249, 0.81931, 0.74572
Dipole moment mu (Debye): 0.9281
Isotropic polarizability alpha (Bohr^3): 97.3
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1577.0678
Zero-point vibrational energy (Hartree): 0.131317
Internal energy at 0 K (Hartree): -347.468588
Internal energy at 298.15 K (Hartree): -347.45832
Enthalpy at 298.15 K (Hartree): -347.457376
Free energy at 298.15 K (Hartree): -347.503538
Heat capacity at 298.15 K (cal/mol K): 37.874
Atomization energy at 0 K (kcal/mol): -1785.5492491041
Atomization energy at 298.15 K (kcal/mol): -1794.2170309211
Atomization enthalpy at 298.15 K (kcal/mol): -1803.699946929
Atomization free energy at 298.15 K (kcal/mol): -1671.8527759211