Molecule SMILES: O=C1OC2C(O1)C2C#C
Rotational constants A, B, C (GHz): 2.67968, 1.71373, 1.37066
Dipole moment mu (Debye): 4.6013
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 928.6557
Zero-point vibrational energy (Hartree): 0.08869
Internal energy at 0 K (Hartree): -456.549537
Internal energy at 298.15 K (Hartree): -456.542457
Enthalpy at 298.15 K (Hartree): -456.541512
Free energy at 298.15 K (Hartree): -456.581387
Heat capacity at 298.15 K (cal/mol K): 26.699
Atomization energy at 0 K (kcal/mol): -1427.003156684
Atomization energy at 298.15 K (kcal/mol): -1434.11534369
Atomization enthalpy at 298.15 K (kcal/mol): -1441.225648169
Atomization free energy at 298.15 K (kcal/mol): -1337.335258129