Molecule SMILES: C(C#CC=O)C(=O)CO
Rotational constants A, B, C (GHz): 7.41532, 0.52521, 0.49803
Dipole moment mu (Debye): 5.4603
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 2058.441
Zero-point vibrational energy (Hartree): 0.107749
Internal energy at 0 K (Hartree): -457.738769
Internal energy at 298.15 K (Hartree): -457.72841
Enthalpy at 298.15 K (Hartree): -457.727466
Free energy at 298.15 K (Hartree): -457.777036
Heat capacity at 298.15 K (cal/mol K): 33.408
Atomization energy at 0 K (kcal/mol): -1545.4053198581
Atomization energy at 298.15 K (kcal/mol): -1552.237010341
Atomization enthalpy at 298.15 K (kcal/mol): -1560.533934339
Atomization free energy at 298.15 K (kcal/mol): -1446.393184784