Molecule SMILES: CC(O)C1CCOC1
Rotational constants A, B, C (GHz): 3.73697, 1.44276, 1.29004
Dipole moment mu (Debye): 2.8043
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1034.8979
Zero-point vibrational energy (Hartree): 0.177752
Internal energy at 0 K (Hartree): -386.144756
Internal energy at 298.15 K (Hartree): -386.136214
Enthalpy at 298.15 K (Hartree): -386.13527
Free energy at 298.15 K (Hartree): -386.1783
Heat capacity at 298.15 K (cal/mol K): 31.568
Atomization energy at 0 K (kcal/mol): -1839.66186021
Atomization energy at 298.15 K (kcal/mol): -1852.076498266
Atomization enthalpy at 298.15 K (kcal/mol): -1863.339029798
Atomization free energy at 298.15 K (kcal/mol): -1706.95625689