Molecule SMILES: CC(=O)C(O)CCCO
Rotational constants A, B, C (GHz): 3.65159, 0.64491, 0.57657
Dipole moment mu (Debye): 3.6601
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1910.1777
Zero-point vibrational energy (Hartree): 0.17897
Internal energy at 0 K (Hartree): -461.379659
Internal energy at 298.15 K (Hartree): -461.368548
Enthalpy at 298.15 K (Hartree): -461.367604
Free energy at 298.15 K (Hartree): -461.417116
Heat capacity at 298.15 K (cal/mol K): 38.624
Atomization energy at 0 K (kcal/mol): -1946.5417031261
Atomization energy at 298.15 K (kcal/mol): -1958.232823305
Atomization enthalpy at 298.15 K (kcal/mol): -1970.087723333
Atomization free energy at 298.15 K (kcal/mol): -1806.908400446