Molecule SMILES: CC(=O)C(=O)CCO
Rotational constants A, B, C (GHz): 4.67694, 1.03243, 0.85905
Dipole moment mu (Debye): 1.4665
Isotropic polarizability alpha (Bohr^3): 61.97
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1288.3172
Zero-point vibrational energy (Hartree): 0.126386
Internal energy at 0 K (Hartree): -420.90364
Internal energy at 298.15 K (Hartree): -420.894011
Enthalpy at 298.15 K (Hartree): -420.893067
Free energy at 298.15 K (Hartree): -420.939475
Heat capacity at 298.15 K (cal/mol K): 31.995
Atomization energy at 0 K (kcal/mol): -1552.3687872311
Atomization energy at 298.15 K (kcal/mol): -1560.546484519
Atomization enthalpy at 298.15 K (kcal/mol): -1569.437032031
Atomization free energy at 298.15 K (kcal/mol): -1447.5867069021