Molecule SMILES: CCC(O)C12CC1OC2
Rotational constants A, B, C (GHz): 3.41142, 1.01591, 0.88787
Dipole moment mu (Debye): 2.1855
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1379.9263
Zero-point vibrational energy (Hartree): 0.181072
Internal energy at 0 K (Hartree): -424.178721
Internal energy at 298.15 K (Hartree): -424.169289
Enthalpy at 298.15 K (Hartree): -424.168345
Free energy at 298.15 K (Hartree): -424.213297
Heat capacity at 298.15 K (cal/mol K): 35.337
Atomization energy at 0 K (kcal/mol): -1957.1271524471
Atomization energy at 298.15 K (kcal/mol): -1969.872487746
Atomization enthalpy at 298.15 K (kcal/mol): -1981.727387774
Atomization free energy at 298.15 K (kcal/mol): -1815.94202001