Molecule SMILES: O=C1OC(C#C)C2OC12
Rotational constants A, B, C (GHz): 3.41098, 1.39227, 1.12331
Dipole moment mu (Debye): 4.1956
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1028.5873
Zero-point vibrational energy (Hartree): 0.088139
Internal energy at 0 K (Hartree): -456.531897
Internal energy at 298.15 K (Hartree): -456.524597
Enthalpy at 298.15 K (Hartree): -456.523653
Free energy at 298.15 K (Hartree): -456.563982
Heat capacity at 298.15 K (cal/mol K): 27.174
Atomization energy at 0 K (kcal/mol): -1415.9338979241
Atomization energy at 298.15 K (kcal/mol): -1422.9080329501
Atomization enthalpy at 298.15 K (kcal/mol): -1430.0189649381
Atomization free energy at 298.15 K (kcal/mol): -1326.4134639841