Molecule SMILES: O=C1C2C3OC1C23C#C
Rotational constants A, B, C (GHz): 3.03889, 1.48131, 1.22212
Dipole moment mu (Debye): 3.1696
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 992.985
Zero-point vibrational energy (Hartree): 0.087699
Internal energy at 0 K (Hartree): -419.331874
Internal energy at 298.15 K (Hartree): -419.324851
Enthalpy at 298.15 K (Hartree): -419.323906
Free energy at 298.15 K (Hartree): -419.363451
Heat capacity at 298.15 K (cal/mol K): 27.238
Atomization energy at 0 K (kcal/mol): -1427.0935179801
Atomization energy at 298.15 K (kcal/mol): -1434.2421005081
Atomization enthalpy at 298.15 K (kcal/mol): -1441.3524049871
Atomization free energy at 298.15 K (kcal/mol): -1337.51033314