Molecule SMILES: CC1(CO1)C(=O)C#C
Rotational constants A, B, C (GHz): 3.20182, 1.92494, 1.32432
Dipole moment mu (Debye): 2.2706
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 903.3007
Zero-point vibrational energy (Hartree): 0.103637
Internal energy at 0 K (Hartree): -382.496871
Internal energy at 298.15 K (Hartree): -382.488608
Enthalpy at 298.15 K (Hartree): -382.487664
Free energy at 298.15 K (Hartree): -382.529721
Heat capacity at 298.15 K (cal/mol K): 29.418
Atomization energy at 0 K (kcal/mol): -1434.1360514871
Atomization energy at 298.15 K (kcal/mol): -1441.39444809
Atomization enthalpy at 298.15 K (kcal/mol): -1449.099003592
Atomization free energy at 298.15 K (kcal/mol): -1341.107842237