Molecule SMILES: CCC(O)C(C)CC=O
Rotational constants A, B, C (GHz): 3.70259, 0.72513, 0.63811
Dipole moment mu (Debye): 3.2811
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1785.4893
Zero-point vibrational energy (Hartree): 0.201959
Internal energy at 0 K (Hartree): -425.443925
Internal energy at 298.15 K (Hartree): -425.432549
Enthalpy at 298.15 K (Hartree): -425.431605
Free energy at 298.15 K (Hartree): -425.481362
Heat capacity at 298.15 K (cal/mol K): 40.296
Atomization energy at 0 K (kcal/mol): -2123.202429369
Atomization energy at 298.15 K (kcal/mol): -2136.50499266
Atomization enthalpy at 298.15 K (kcal/mol): -2149.545884698
Atomization free energy at 298.15 K (kcal/mol): -1970.441638409