Molecule SMILES: COC(CC#C)C#C
Rotational constants A, B, C (GHz): 3.23932, 1.35789, 1.00081
Dipole moment mu (Debye): 1.2471
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1144.5468
Zero-point vibrational energy (Hartree): 0.126368
Internal energy at 0 K (Hartree): -346.519534
Internal energy at 298.15 K (Hartree): -346.51022
Enthalpy at 298.15 K (Hartree): -346.509276
Free energy at 298.15 K (Hartree): -346.553678
Heat capacity at 298.15 K (cal/mol K): 32.938
Atomization energy at 0 K (kcal/mol): -1584.6905208031
Atomization energy at 298.15 K (kcal/mol): -1593.067138444
Atomization enthalpy at 298.15 K (kcal/mol): -1601.957685956
Atomization free energy at 298.15 K (kcal/mol): -1479.359370099