Molecule SMILES: CC(=O)C1COCCO1
Rotational constants A, B, C (GHz): 3.23255, 1.18715, 0.92595
Dipole moment mu (Debye): 2.829
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1262.53
Zero-point vibrational energy (Hartree): 0.158542
Internal energy at 0 K (Hartree): -460.176717
Internal energy at 298.15 K (Hartree): -460.167898
Enthalpy at 298.15 K (Hartree): -460.166954
Free energy at 298.15 K (Hartree): -460.211287
Heat capacity at 298.15 K (cal/mol K): 32.37
Atomization energy at 0 K (kcal/mol): -1819.5363915621
Atomization energy at 298.15 K (kcal/mol): -1830.8886568811
Atomization enthalpy at 298.15 K (kcal/mol): -1841.557564899
Atomization free energy at 298.15 K (kcal/mol): -1691.462432171