Molecule SMILES: CC1(O)C(O)C1C#C
Rotational constants A, B, C (GHz): 2.9669, 1.66263, 1.46958
Dipole moment mu (Debye): 0.3501
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 926.3193
Zero-point vibrational energy (Hartree): 0.126525
Internal energy at 0 K (Hartree): -383.686279
Internal energy at 298.15 K (Hartree): -383.677234
Enthalpy at 298.15 K (Hartree): -383.67629
Free energy at 298.15 K (Hartree): -383.719201
Heat capacity at 298.15 K (cal/mol K): 33.412
Atomization energy at 0 K (kcal/mol): -1552.6486562451
Atomization energy at 298.15 K (kcal/mol): -1561.193446298
Atomization enthalpy at 298.15 K (kcal/mol): -1570.08399381
Atomization free energy at 298.15 K (kcal/mol): -1446.294665871