Molecule SMILES: CCOC(=O)C1CC1
Rotational constants A, B, C (GHz): 6.02687, 1.01157, 0.93996
Dipole moment mu (Debye): 1.7106
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1289.1205
Zero-point vibrational energy (Hartree): 0.152947
Internal energy at 0 K (Hartree): -384.97252
Internal energy at 298.15 K (Hartree): -384.963829
Enthalpy at 298.15 K (Hartree): -384.962884
Free energy at 298.15 K (Hartree): -385.00664
Heat capacity at 298.15 K (cal/mol K): 30.653
Atomization energy at 0 K (kcal/mol): -1731.92484
Atomization energy at 298.15 K (kcal/mol): -1742.468873727
Atomization enthalpy at 298.15 K (kcal/mol): -1752.54478574
Atomization free energy at 298.15 K (kcal/mol): -1612.951643636