Molecule SMILES: O=COCC1OC1C#C
Rotational constants A, B, C (GHz): 3.64623, 0.83234, 0.79536
Dipole moment mu (Debye): 4.9673
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1426.4491
Zero-point vibrational energy (Hartree): 0.109378
Internal energy at 0 K (Hartree): -457.717394
Internal energy at 298.15 K (Hartree): -457.708361
Enthalpy at 298.15 K (Hartree): -457.707417
Free energy at 298.15 K (Hartree): -457.752618
Heat capacity at 298.15 K (cal/mol K): 31.3
Atomization energy at 0 K (kcal/mol): -1531.9923149831
Atomization energy at 298.15 K (kcal/mol): -1539.6560824001
Atomization enthalpy at 298.15 K (kcal/mol): -1547.9530063981
Atomization free energy at 298.15 K (kcal/mol): -1431.0706700221