Molecule SMILES: C(CC(=O)CCO)C=O
Rotational constants A, B, C (GHz): 6.43427, 0.50741, 0.4812
Dipole moment mu (Debye): 3.1078
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 2179.7573
Zero-point vibrational energy (Hartree): 0.15494
Internal energy at 0 K (Hartree): -460.185858
Internal energy at 298.15 K (Hartree): -460.175048
Enthalpy at 298.15 K (Hartree): -460.174104
Free energy at 298.15 K (Hartree): -460.224138
Heat capacity at 298.15 K (cal/mol K): 35.994
Atomization energy at 0 K (kcal/mol): -1825.2724513311
Atomization energy at 298.15 K (kcal/mol): -1835.375346231
Atomization enthalpy at 298.15 K (kcal/mol): -1846.0442542491
Atomization free energy at 298.15 K (kcal/mol): -1699.52655033