Molecule SMILES: CC1COC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.86101, 1.36183, 0.98133
Dipole moment mu (Debye): 3.7188
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1171.2611
Zero-point vibrational energy (Hartree): 0.135418
Internal energy at 0 K (Hartree): -459.028447
Internal energy at 298.15 K (Hartree): -459.020072
Enthalpy at 298.15 K (Hartree): -459.019127
Free energy at 298.15 K (Hartree): -459.061956
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1726.8382520461
Atomization energy at 298.15 K (kcal/mol): -1736.6920258731
Atomization enthalpy at 298.15 K (kcal/mol): -1746.1743143721
Atomization free energy at 298.15 K (kcal/mol): -1611.4694673781