Molecule SMILES: CCC1(C)OCC1=O
Rotational constants A, B, C (GHz): 3.09019, 1.58773, 1.48617
Dipole moment mu (Debye): 1.173
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 969.019
Zero-point vibrational energy (Hartree): 0.151093
Internal energy at 0 K (Hartree): -384.948435
Internal energy at 298.15 K (Hartree): -384.939603
Enthalpy at 298.15 K (Hartree): -384.938659
Free energy at 298.15 K (Hartree): -384.981838
Heat capacity at 298.15 K (cal/mol K): 31.741
Atomization energy at 0 K (kcal/mol): -1716.8112857351
Atomization energy at 298.15 K (kcal/mol): -1727.266840693
Atomization enthalpy at 298.15 K (kcal/mol): -1737.343380215
Atomization free energy at 298.15 K (kcal/mol): -1597.388165418