Molecule SMILES: CC#CC(=O)CO
Rotational constants A, B, C (GHz): 7.85448, 1.16098, 1.02438
Dipole moment mu (Debye): 4.7561
Isotropic polarizability alpha (Bohr^3): 61.12
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1092.054
Zero-point vibrational energy (Hartree): 0.098324
Internal energy at 0 K (Hartree): -344.433499
Internal energy at 298.15 K (Hartree): -344.424896
Enthalpy at 298.15 K (Hartree): -344.423952
Free energy at 298.15 K (Hartree): -344.469488
Heat capacity at 298.15 K (cal/mol K): 27.439
Atomization energy at 0 K (kcal/mol): -1298.217602087
Atomization energy at 298.15 K (kcal/mol): -1304.373465377
Atomization enthalpy at 298.15 K (kcal/mol): -1311.485652383
Atomization free energy at 298.15 K (kcal/mol): -1216.2862619931