Molecule SMILES: COC(C=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.00004, 1.31699, 0.99341
Dipole moment mu (Debye): 3.9729
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1245.1411
Zero-point vibrational energy (Hartree): 0.130986
Internal energy at 0 K (Hartree): -458.910426
Internal energy at 298.15 K (Hartree): -458.900057
Enthalpy at 298.15 K (Hartree): -458.899113
Free energy at 298.15 K (Hartree): -458.94653
Heat capacity at 298.15 K (cal/mol K): 35.835
Atomization energy at 0 K (kcal/mol): -1652.779012357
Atomization energy at 298.15 K (kcal/mol): -1661.381533238
Atomization enthalpy at 298.15 K (kcal/mol): -1670.864449246
Atomization free energy at 298.15 K (kcal/mol): -1539.038613544