Molecule SMILES: CC(=O)CCO
Rotational constants A, B, C (GHz): 8.72739, 1.81809, 1.54762
Dipole moment mu (Debye): 1.2601
Isotropic polarizability alpha (Bohr^3): 50.08
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 760.732
Zero-point vibrational energy (Hartree): 0.117054
Internal energy at 0 K (Hartree): -307.586014
Internal energy at 298.15 K (Hartree): -307.578343
Enthalpy at 298.15 K (Hartree): -307.577399
Free energy at 298.15 K (Hartree): -307.618405
Heat capacity at 298.15 K (cal/mol K): 25.274
Atomization energy at 0 K (kcal/mol): -1297.427568256
Atomization energy at 298.15 K (kcal/mol): -1305.056195169
Atomization enthalpy at 298.15 K (kcal/mol): -1312.762005689
Atomization free energy at 298.15 K (kcal/mol): -1208.994607413