Molecule SMILES: OC1C2OC2C1(O)C#C
Rotational constants A, B, C (GHz): 2.71745, 1.47215, 1.32561
Dipole moment mu (Debye): 2.2154
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 999.1976
Zero-point vibrational energy (Hartree): 0.110119
Internal energy at 0 K (Hartree): -457.673381
Internal energy at 298.15 K (Hartree): -457.665223
Enthalpy at 298.15 K (Hartree): -457.664279
Free energy at 298.15 K (Hartree): -457.705803
Heat capacity at 298.15 K (cal/mol K): 31.476
Atomization energy at 0 K (kcal/mol): -1504.3737613661
Atomization energy at 298.15 K (kcal/mol): -1512.5865991581
Atomization enthalpy at 298.15 K (kcal/mol): -1520.8835231561
Atomization free energy at 298.15 K (kcal/mol): -1401.693836187