Molecule SMILES: O=C1OCCC(O1)C#C
Rotational constants A, B, C (GHz): 2.69047, 1.42763, 1.18276
Dipole moment mu (Debye): 5.6823
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1058.4391
Zero-point vibrational energy (Hartree): 0.11235
Internal energy at 0 K (Hartree): -457.767783
Internal energy at 298.15 K (Hartree): -457.759832
Enthalpy at 298.15 K (Hartree): -457.758887
Free energy at 298.15 K (Hartree): -457.800998
Heat capacity at 298.15 K (cal/mol K): 29.179
Atomization energy at 0 K (kcal/mol): -1563.6118659841
Atomization energy at 298.15 K (kcal/mol): -1571.9545981391
Atomization enthalpy at 298.15 K (kcal/mol): -1580.2508946281
Atomization free energy at 298.15 K (kcal/mol): -1461.429555442