Molecule SMILES: C#CC(CO)CO
Rotational constants A, B, C (GHz): 3.96354, 1.88162, 1.34074
Dipole moment mu (Debye): 3.0923
Isotropic polarizability alpha (Bohr^3): 59.08
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 865.0086
Zero-point vibrational energy (Hartree): 0.123361
Internal energy at 0 K (Hartree): -345.608831
Internal energy at 298.15 K (Hartree): -345.600739
Enthalpy at 298.15 K (Hartree): -345.599795
Free energy at 298.15 K (Hartree): -345.640944
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1407.8973901611
Atomization energy at 298.15 K (kcal/mol): -1416.151016038
Atomization enthalpy at 298.15 K (kcal/mol): -1424.449195054
Atomization free energy at 298.15 K (kcal/mol): -1310.162863411