Molecule SMILES: CCC(=O)C(=O)CCO
Rotational constants A, B, C (GHz): 4.49532, 0.69802, 0.61323
Dipole moment mu (Debye): 1.3576
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1804.7167
Zero-point vibrational energy (Hartree): 0.154871
Internal energy at 0 K (Hartree): -460.192909
Internal energy at 298.15 K (Hartree): -460.181956
Enthalpy at 298.15 K (Hartree): -460.181012
Free energy at 298.15 K (Hartree): -460.230885
Heat capacity at 298.15 K (cal/mol K): 36.862
Atomization energy at 0 K (kcal/mol): -1829.6970172901
Atomization energy at 298.15 K (kcal/mol): -1839.7101784031
Atomization enthalpy at 298.15 K (kcal/mol): -1850.3790864211
Atomization free energy at 298.15 K (kcal/mol): -1703.760353553