Molecule SMILES: CC#CC(=O)C(C)O
Rotational constants A, B, C (GHz): 4.08744, 1.07177, 0.89544
Dipole moment mu (Debye): 4.3638
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1286.6438
Zero-point vibrational energy (Hartree): 0.12693
Internal energy at 0 K (Hartree): -383.737045
Internal energy at 298.15 K (Hartree): -383.727437
Enthalpy at 298.15 K (Hartree): -383.726493
Free energy at 298.15 K (Hartree): -383.773716
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1584.5047781391
Atomization energy at 298.15 K (kcal/mol): -1592.6962806251
Atomization enthalpy at 298.15 K (kcal/mol): -1601.586828137
Atomization free energy at 298.15 K (kcal/mol): -1480.503319006