Molecule SMILES: CC(C=O)C(=O)CCO
Rotational constants A, B, C (GHz): 2.50537, 0.92639, 0.74046
Dipole moment mu (Debye): 1.3871
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1549.1214
Zero-point vibrational energy (Hartree): 0.154795
Internal energy at 0 K (Hartree): -460.186075
Internal energy at 298.15 K (Hartree): -460.175212
Enthalpy at 298.15 K (Hartree): -460.174268
Free energy at 298.15 K (Hartree): -460.223408
Heat capacity at 298.15 K (cal/mol K): 36.731
Atomization energy at 0 K (kcal/mol): -1825.4086207841
Atomization energy at 298.15 K (kcal/mol): -1835.4782577071
Atomization enthalpy at 298.15 K (kcal/mol): -1846.147165725
Atomization free energy at 298.15 K (kcal/mol): -1699.06846876