Molecule SMILES: CCC(COC)OC=O
Rotational constants A, B, C (GHz): 1.67788, 1.24165, 0.8294
Dipole moment mu (Debye): 3.0163
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1469.5394
Zero-point vibrational energy (Hartree): 0.179305
Internal energy at 0 K (Hartree): -461.37743
Internal energy at 298.15 K (Hartree): -461.366532
Enthalpy at 298.15 K (Hartree): -461.365588
Free energy at 298.15 K (Hartree): -461.41493
Heat capacity at 298.15 K (cal/mol K): 37.145
Atomization energy at 0 K (kcal/mol): -1945.1429855651
Atomization energy at 298.15 K (kcal/mol): -1956.967765161
Atomization enthalpy at 298.15 K (kcal/mol): -1968.8226651891
Atomization free energy at 298.15 K (kcal/mol): -1805.5366657721