Molecule SMILES: CCCC(O)C(=O)OC
Rotational constants A, B, C (GHz): 2.8555, 0.82132, 0.68273
Dipole moment mu (Debye): 2.6226
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1715.2681
Zero-point vibrational energy (Hartree): 0.179827
Internal energy at 0 K (Hartree): -461.403269
Internal energy at 298.15 K (Hartree): -461.3923
Enthalpy at 298.15 K (Hartree): -461.391355
Free energy at 298.15 K (Hartree): -461.44042
Heat capacity at 298.15 K (cal/mol K): 37.944
Atomization energy at 0 K (kcal/mol): -1961.3571906161
Atomization energy at 298.15 K (kcal/mol): -1973.137417073
Atomization enthalpy at 298.15 K (kcal/mol): -1984.991689592
Atomization free energy at 298.15 K (kcal/mol): -1821.531870182