Molecule SMILES: CCCOC(=O)C(=O)C
Rotational constants A, B, C (GHz): 4.12014, 0.75917, 0.68655
Dipole moment mu (Debye): 1.5634
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1695.8065
Zero-point vibrational energy (Hartree): 0.155791
Internal energy at 0 K (Hartree): -460.215879
Internal energy at 298.15 K (Hartree): -460.205295
Enthalpy at 298.15 K (Hartree): -460.20435
Free energy at 298.15 K (Hartree): -460.253214
Heat capacity at 298.15 K (cal/mol K): 35.902
Atomization energy at 0 K (kcal/mol): -1844.11089902
Atomization energy at 298.15 K (kcal/mol): -1854.3556109541
Atomization enthalpy at 298.15 K (kcal/mol): -1865.023891463
Atomization free energy at 298.15 K (kcal/mol): -1717.772002014