Molecule SMILES: CCC(=O)OC1CC1C
Rotational constants A, B, C (GHz): 3.91917, 0.81184, 0.71747
Dipole moment mu (Debye): 1.8321
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1657.9021
Zero-point vibrational energy (Hartree): 0.179898
Internal energy at 0 K (Hartree): -424.256659
Internal energy at 298.15 K (Hartree): -424.246244
Enthalpy at 298.15 K (Hartree): -424.2453
Free energy at 298.15 K (Hartree): -424.294128
Heat capacity at 298.15 K (cal/mol K): 36.59
Atomization energy at 0 K (kcal/mol): -2006.0339488891
Atomization energy at 298.15 K (kcal/mol): -2018.162442841
Atomization enthalpy at 298.15 K (kcal/mol): -2030.017342869
Atomization free energy at 298.15 K (kcal/mol): -1866.664199989