Molecule SMILES: OC(C=O)C#C
Rotational constants A, B, C (GHz): 6.90658, 2.63327, 2.09593
Dipole moment mu (Debye): 2.1664
Isotropic polarizability alpha (Bohr^3): 45.31
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 567.4229
Zero-point vibrational energy (Hartree): 0.070272
Internal energy at 0 K (Hartree): -305.130184
Internal energy at 298.15 K (Hartree): -305.123844
Enthalpy at 298.15 K (Hartree): -305.1229
Free energy at 298.15 K (Hartree): -305.160099
Heat capacity at 298.15 K (cal/mol K): 21.821
Atomization energy at 0 K (kcal/mol): -1012.075380614
Atomization energy at 298.15 K (kcal/mol): -1016.98501103
Atomization enthalpy at 298.15 K (kcal/mol): -1022.31883753
Atomization free energy at 298.15 K (kcal/mol): -948.830631031