Molecule SMILES: OC(C#C)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.03088, 1.3627, 0.8833
Dipole moment mu (Debye): 2.6773
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1262.0654
Zero-point vibrational energy (Hartree): 0.107314
Internal energy at 0 K (Hartree): -420.549976
Internal energy at 298.15 K (Hartree): -420.53998
Enthalpy at 298.15 K (Hartree): -420.539036
Free energy at 298.15 K (Hartree): -420.585447
Heat capacity at 298.15 K (cal/mol K): 35.159
Atomization energy at 0 K (kcal/mol): -1563.6118659841
Atomization energy at 298.15 K (kcal/mol): -1570.671969743
Atomization enthalpy at 298.15 K (kcal/mol): -1578.968893741
Atomization free energy at 298.15 K (kcal/mol): -1463.101239418