Molecule SMILES: COC(=O)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.31887, 1.25504, 0.90605
Dipole moment mu (Debye): 1.8699
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1282.2587
Zero-point vibrational energy (Hartree): 0.108085
Internal energy at 0 K (Hartree): -420.574647
Internal energy at 298.15 K (Hartree): -420.564658
Enthalpy at 298.15 K (Hartree): -420.563714
Free energy at 298.15 K (Hartree): -420.610737
Heat capacity at 298.15 K (cal/mol K): 34.392
Atomization energy at 0 K (kcal/mol): -1579.0931405231
Atomization energy at 298.15 K (kcal/mol): -1586.157636845
Atomization enthalpy at 298.15 K (kcal/mol): -1594.454560843
Atomization free energy at 298.15 K (kcal/mol): -1478.970942028