Molecule SMILES: CCC(C=O)C(C)OC
Rotational constants A, B, C (GHz): 2.28412, 1.06674, 0.78064
Dipole moment mu (Debye): 3.7059
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1545.6228
Zero-point vibrational energy (Hartree): 0.201542
Internal energy at 0 K (Hartree): -425.433211
Internal energy at 298.15 K (Hartree): -425.421658
Enthalpy at 298.15 K (Hartree): -425.420714
Free energy at 298.15 K (Hartree): -425.470839
Heat capacity at 298.15 K (cal/mol K): 40.096
Atomization energy at 0 K (kcal/mol): -2116.479297943
Atomization energy at 298.15 K (kcal/mol): -2129.670792141
Atomization enthalpy at 298.15 K (kcal/mol): -2142.711684179
Atomization free energy at 298.15 K (kcal/mol): -1963.838361202