Molecule SMILES: CC#CC(O)C(=O)CO
Rotational constants A, B, C (GHz): 2.16866, 0.96869, 0.73085
Dipole moment mu (Debye): 2.2524
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1556.3233
Zero-point vibrational energy (Hartree): 0.131646
Internal energy at 0 K (Hartree): -458.943727
Internal energy at 298.15 K (Hartree): -458.93298
Enthalpy at 298.15 K (Hartree): -458.932036
Free energy at 298.15 K (Hartree): -458.982289
Heat capacity at 298.15 K (cal/mol K): 36.04
Atomization energy at 0 K (kcal/mol): -1673.6756895661
Atomization energy at 298.15 K (kcal/mol): -1682.041012045
Atomization enthalpy at 298.15 K (kcal/mol): -1691.523928053
Atomization free energy at 298.15 K (kcal/mol): -1561.477707875