Molecule SMILES: CCC#CC(=O)C(C)O
Rotational constants A, B, C (GHz): 3.24028, 0.73422, 0.62563
Dipole moment mu (Debye): 4.4944
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1804.3246
Zero-point vibrational energy (Hartree): 0.155774
Internal energy at 0 K (Hartree): -423.025082
Internal energy at 298.15 K (Hartree): -423.014347
Enthalpy at 298.15 K (Hartree): -423.013403
Free energy at 298.15 K (Hartree): -423.062858
Heat capacity at 298.15 K (cal/mol K): 37.096
Atomization energy at 0 K (kcal/mol): -1861.0599171101
Atomization energy at 298.15 K (kcal/mol): -1871.2105026941
Atomization enthalpy at 298.15 K (kcal/mol): -1881.879410712
Atomization free energy at 298.15 K (kcal/mol): -1735.2537752451