Molecule SMILES: CC(O)C(=O)CCCO
Rotational constants A, B, C (GHz): 4.17616, 0.61541, 0.55526
Dipole moment mu (Debye): 4.0578
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1975.1671
Zero-point vibrational energy (Hartree): 0.179038
Internal energy at 0 K (Hartree): -461.379453
Internal energy at 298.15 K (Hartree): -461.368397
Enthalpy at 298.15 K (Hartree): -461.367453
Free energy at 298.15 K (Hartree): -461.417005
Heat capacity at 298.15 K (cal/mol K): 38.585
Atomization energy at 0 K (kcal/mol): -1946.4124362721
Atomization energy at 298.15 K (kcal/mol): -1958.1380694461
Atomization enthalpy at 298.15 K (kcal/mol): -1969.9929694741
Atomization free energy at 298.15 K (kcal/mol): -1806.8387469471