Molecule SMILES: O=C1COC1C#CC#C
Rotational constants A, B, C (GHz): 4.1517, 0.7708, 0.69078
Dipole moment mu (Debye): 0.6911
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1547.8181
Zero-point vibrational energy (Hartree): 0.086093
Internal energy at 0 K (Hartree): -419.355055
Internal energy at 298.15 K (Hartree): -419.346596
Enthalpy at 298.15 K (Hartree): -419.345651
Free energy at 298.15 K (Hartree): -419.389115
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1441.639804109
Atomization energy at 298.15 K (kcal/mol): -1447.887283713
Atomization enthalpy at 298.15 K (kcal/mol): -1454.997588192
Atomization free energy at 298.15 K (kcal/mol): -1353.614724116