Molecule SMILES: O=C1C2C3OC1(C#C)C23
Rotational constants A, B, C (GHz): 2.81251, 1.78267, 1.30655
Dipole moment mu (Debye): 3.3724
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 933.3907
Zero-point vibrational energy (Hartree): 0.087192
Internal energy at 0 K (Hartree): -419.32931
Internal energy at 298.15 K (Hartree): -419.322248
Enthalpy at 298.15 K (Hartree): -419.321304
Free energy at 298.15 K (Hartree): -419.360784
Heat capacity at 298.15 K (cal/mol K): 27.426
Atomization energy at 0 K (kcal/mol): -1425.4845849041
Atomization energy at 298.15 K (kcal/mol): -1432.6086945811
Atomization enthalpy at 298.15 K (kcal/mol): -1439.719626569
Atomization free energy at 298.15 K (kcal/mol): -1335.836766637