Molecule SMILES: COC(=O)C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.28726, 1.25796, 1.13932
Dipole moment mu (Debye): 2.2243
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1196.3422
Zero-point vibrational energy (Hartree): 0.131253
Internal energy at 0 K (Hartree): -458.953821
Internal energy at 298.15 K (Hartree): -458.943331
Enthalpy at 298.15 K (Hartree): -458.942387
Free energy at 298.15 K (Hartree): -458.989646
Heat capacity at 298.15 K (cal/mol K): 36.831
Atomization energy at 0 K (kcal/mol): -1680.0097654121
Atomization energy at 298.15 K (kcal/mol): -1688.536357704
Atomization enthalpy at 298.15 K (kcal/mol): -1698.019273712
Atomization free energy at 298.15 K (kcal/mol): -1566.094291588