Molecule SMILES: CCC(CC=O)C(C)O
Rotational constants A, B, C (GHz): 2.13408, 1.02157, 0.77083
Dipole moment mu (Debye): 3.2883
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1545.7912
Zero-point vibrational energy (Hartree): 0.20222
Internal energy at 0 K (Hartree): -425.440942
Internal energy at 298.15 K (Hartree): -425.42967
Enthalpy at 298.15 K (Hartree): -425.428726
Free energy at 298.15 K (Hartree): -425.478271
Heat capacity at 298.15 K (cal/mol K): 40.211
Atomization energy at 0 K (kcal/mol): -2121.3305700221
Atomization energy at 298.15 K (kcal/mol): -2134.6983942491
Atomization enthalpy at 298.15 K (kcal/mol): -2147.739286287
Atomization free energy at 298.15 K (kcal/mol): -1968.5020080901