Molecule SMILES: COC(C=O)(C#C)C#C
Rotational constants A, B, C (GHz): 1.76014, 1.51887, 1.2841
Dipole moment mu (Debye): 2.7765
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1115.168
Zero-point vibrational energy (Hartree): 0.106307
Internal energy at 0 K (Hartree): -420.533162
Internal energy at 298.15 K (Hartree): -420.523018
Enthalpy at 298.15 K (Hartree): -420.522074
Free energy at 298.15 K (Hartree): -420.568353
Heat capacity at 298.15 K (cal/mol K): 35.373
Atomization energy at 0 K (kcal/mol): -1553.0609296581
Atomization energy at 298.15 K (kcal/mol): -1560.028162085
Atomization enthalpy at 298.15 K (kcal/mol): -1568.325086083
Atomization free energy at 298.15 K (kcal/mol): -1452.3746005721