Molecule SMILES: CC(CC#C)C#C
Rotational constants A, B, C (GHz): 6.62583, 1.42684, 1.22993
Dipole moment mu (Debye): 0.1459
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 942.8225
Zero-point vibrational energy (Hartree): 0.122016
Internal energy at 0 K (Hartree): -271.319942
Internal energy at 298.15 K (Hartree): -271.311759
Enthalpy at 298.15 K (Hartree): -271.310815
Free energy at 298.15 K (Hartree): -271.352034
Heat capacity at 298.15 K (cal/mol K): 29.706
Atomization energy at 0 K (kcal/mol): -1499.968648186
Atomization energy at 298.15 K (kcal/mol): -1508.166425762
Atomization enthalpy at 298.15 K (kcal/mol): -1516.464604778
Atomization free energy at 298.15 K (kcal/mol): -1402.732991091