Molecule SMILES: O=C1OCOC1C#C
Rotational constants A, B, C (GHz): 3.0933, 2.11132, 1.49041
Dipole moment mu (Debye): 2.7539
Isotropic polarizability alpha (Bohr^3): 55.59
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 813.7372
Zero-point vibrational energy (Hartree): 0.083264
Internal energy at 0 K (Hartree): -418.465975
Internal energy at 298.15 K (Hartree): -418.459045
Enthalpy at 298.15 K (Hartree): -418.458101
Free energy at 298.15 K (Hartree): -418.497536
Heat capacity at 298.15 K (cal/mol K): 24.652
Atomization energy at 0 K (kcal/mol): -1278.4153005741
Atomization energy at 298.15 K (kcal/mol): -1284.732433677
Atomization enthalpy at 298.15 K (kcal/mol): -1291.250997169
Atomization free energy at 298.15 K (kcal/mol): -1197.693170323