Molecule SMILES: CC(O)CC1OC1CO
Rotational constants A, B, C (GHz): 3.26092, 0.7404, 0.67575
Dipole moment mu (Debye): 2.5759
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1718.4791
Zero-point vibrational energy (Hartree): 0.180156
Internal energy at 0 K (Hartree): -461.334593
Internal energy at 298.15 K (Hartree): -461.324191
Enthalpy at 298.15 K (Hartree): -461.323247
Free energy at 298.15 K (Hartree): -461.370966
Heat capacity at 298.15 K (cal/mol K): 37.613
Atomization energy at 0 K (kcal/mol): -1918.2623825321
Atomization energy at 298.15 K (kcal/mol): -1930.3984065921
Atomization enthalpy at 298.15 K (kcal/mol): -1942.25330662
Atomization free energy at 298.15 K (kcal/mol): -1777.948860096