Molecule SMILES: CC(C)(C(=O)C#C)O
Rotational constants A, B, C (GHz): 3.01221, 1.66305, 1.39684
Dipole moment mu (Debye): 2.5881
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 954.8262
Zero-point vibrational energy (Hartree): 0.125496
Internal energy at 0 K (Hartree): -383.71973
Internal energy at 298.15 K (Hartree): -383.710193
Enthalpy at 298.15 K (Hartree): -383.709249
Free energy at 298.15 K (Hartree): -383.755873
Heat capacity at 298.15 K (cal/mol K): 33.974
Atomization energy at 0 K (kcal/mol): -1573.6394598041
Atomization energy at 298.15 K (kcal/mol): -1581.875515429
Atomization enthalpy at 298.15 K (kcal/mol): -1590.766062941
Atomization free energy at 298.15 K (kcal/mol): -1469.306675919