Molecule SMILES: O=C1OCC2OC12C#C
Rotational constants A, B, C (GHz): 2.79469, 1.66886, 1.19209
Dipole moment mu (Debye): 4.2641
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 985.8436
Zero-point vibrational energy (Hartree): 0.08809
Internal energy at 0 K (Hartree): -456.537795
Internal energy at 298.15 K (Hartree): -456.530421
Enthalpy at 298.15 K (Hartree): -456.529477
Free energy at 298.15 K (Hartree): -456.569737
Heat capacity at 298.15 K (cal/mol K): 27.563
Atomization energy at 0 K (kcal/mol): -1419.6349460061
Atomization energy at 298.15 K (kcal/mol): -1426.5626453661
Atomization enthalpy at 298.15 K (kcal/mol): -1433.673577354
Atomization free energy at 298.15 K (kcal/mol): -1330.024778279