Molecule SMILES: O=C1C2C3C1OC23C#C
Rotational constants A, B, C (GHz): 4.71861, 1.22999, 1.14599
Dipole moment mu (Debye): 3.4711
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1028.5983
Zero-point vibrational energy (Hartree): 0.08723
Internal energy at 0 K (Hartree): -419.329413
Internal energy at 298.15 K (Hartree): -419.32236
Enthalpy at 298.15 K (Hartree): -419.321416
Free energy at 298.15 K (Hartree): -419.360901
Heat capacity at 298.15 K (cal/mol K): 27.384
Atomization energy at 0 K (kcal/mol): -1425.549218331
Atomization energy at 298.15 K (kcal/mol): -1432.678975589
Atomization enthalpy at 298.15 K (kcal/mol): -1439.789907577
Atomization free energy at 298.15 K (kcal/mol): -1335.9101851901