Molecule SMILES: CC(COC=O)C#C
Rotational constants A, B, C (GHz): 5.99391, 0.91679, 0.83976
Dipole moment mu (Debye): 3.4244
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1308.9507
Zero-point vibrational energy (Hartree): 0.127518
Internal energy at 0 K (Hartree): -383.729828
Internal energy at 298.15 K (Hartree): -383.720753
Enthalpy at 298.15 K (Hartree): -383.719808
Free energy at 298.15 K (Hartree): -383.764412
Heat capacity at 298.15 K (cal/mol K): 31.321
Atomization energy at 0 K (kcal/mol): -1579.9760456861
Atomization energy at 298.15 K (kcal/mol): -1588.502010469
Atomization enthalpy at 298.15 K (kcal/mol): -1597.391930472
Atomization free energy at 298.15 K (kcal/mol): -1474.66497527