Molecule SMILES: CCCC(=O)C(O)CO
Rotational constants A, B, C (GHz): 3.1874, 0.74577, 0.63368
Dipole moment mu (Debye): 2.4942
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1793.5018
Zero-point vibrational energy (Hartree): 0.179745
Internal energy at 0 K (Hartree): -461.38346
Internal energy at 298.15 K (Hartree): -461.372701
Enthalpy at 298.15 K (Hartree): -461.371756
Free energy at 298.15 K (Hartree): -461.420687
Heat capacity at 298.15 K (cal/mol K): 38.002
Atomization energy at 0 K (kcal/mol): -1948.9268648351
Atomization energy at 298.15 K (kcal/mol): -1960.838868182
Atomization enthalpy at 298.15 K (kcal/mol): -1972.6931407011
Atomization free energy at 298.15 K (kcal/mol): -1809.149235085