Molecule SMILES: O=C1OCC1OCC#C
Rotational constants A, B, C (GHz): 4.04768, 0.86357, 0.75707
Dipole moment mu (Debye): 3.1755
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1436.5649
Zero-point vibrational energy (Hartree): 0.110245
Internal energy at 0 K (Hartree): -457.726592
Internal energy at 298.15 K (Hartree): -457.717842
Enthalpy at 298.15 K (Hartree): -457.716897
Free energy at 298.15 K (Hartree): -457.761319
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1537.764142765
Atomization energy at 298.15 K (kcal/mol): -1545.605495229
Atomization enthalpy at 298.15 K (kcal/mol): -1553.901791718
Atomization free energy at 298.15 K (kcal/mol): -1436.530625831