Molecule SMILES: CCC(OC)C(=O)OC
Rotational constants A, B, C (GHz): 2.24693, 1.12071, 0.88028
Dipole moment mu (Debye): 1.2909
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1438.7976
Zero-point vibrational energy (Hartree): 0.179255
Internal energy at 0 K (Hartree): -461.388063
Internal energy at 298.15 K (Hartree): -461.376933
Enthalpy at 298.15 K (Hartree): -461.375989
Free energy at 298.15 K (Hartree): -461.425381
Heat capacity at 298.15 K (cal/mol K): 37.879
Atomization energy at 0 K (kcal/mol): -1951.8152887621
Atomization energy at 298.15 K (kcal/mol): -1963.4944862701
Atomization enthalpy at 298.15 K (kcal/mol): -1975.3493862981
Atomization free energy at 298.15 K (kcal/mol): -1812.0947623311