Molecule SMILES: OC1C2C(C#C)C2C1=O
Rotational constants A, B, C (GHz): 2.18421, 1.58827, 1.50155
Dipole moment mu (Debye): 3.442
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 979.0075
Zero-point vibrational energy (Hartree): 0.110948
Internal energy at 0 K (Hartree): -420.571725
Internal energy at 298.15 K (Hartree): -420.563713
Enthalpy at 298.15 K (Hartree): -420.562769
Free energy at 298.15 K (Hartree): -420.604198
Heat capacity at 298.15 K (cal/mol K): 30.652
Atomization energy at 0 K (kcal/mol): -1577.2595592251
Atomization energy at 298.15 K (kcal/mol): -1585.56464084
Atomization enthalpy at 298.15 K (kcal/mol): -1593.861564838
Atomization free energy at 298.15 K (kcal/mol): -1474.8676606771