Molecule SMILES: CC(COCC#C)C#C
Rotational constants A, B, C (GHz): 5.2232, 0.62712, 0.57813
Dipole moment mu (Debye): 0.9003
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1874.0562
Zero-point vibrational energy (Hartree): 0.154643
Internal energy at 0 K (Hartree): -385.808979
Internal energy at 298.15 K (Hartree): -385.798286
Enthalpy at 298.15 K (Hartree): -385.797342
Free energy at 298.15 K (Hartree): -385.845569
Heat capacity at 298.15 K (cal/mol K): 37.794
Atomization energy at 0 K (kcal/mol): -1862.1291924461
Atomization energy at 298.15 K (kcal/mol): -1872.306760917
Atomization enthalpy at 298.15 K (kcal/mol): -1882.975668935
Atomization free energy at 298.15 K (kcal/mol): -1735.834848579