Molecule SMILES: O=C1OCC2(OC12)C#C
Rotational constants A, B, C (GHz): 4.2351, 1.19784, 1.08023
Dipole moment mu (Debye): 4.2892
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1070.9974
Zero-point vibrational energy (Hartree): 0.088121
Internal energy at 0 K (Hartree): -456.538413
Internal energy at 298.15 K (Hartree): -456.531048
Enthalpy at 298.15 K (Hartree): -456.530104
Free energy at 298.15 K (Hartree): -456.57038
Heat capacity at 298.15 K (cal/mol K): 27.552
Atomization energy at 0 K (kcal/mol): -1420.0227465681
Atomization energy at 298.15 K (kcal/mol): -1426.9560935091
Atomization enthalpy at 298.15 K (kcal/mol): -1434.067025497
Atomization free energy at 298.15 K (kcal/mol): -1330.4282665661