Molecule SMILES: CCCOC(C)CC=O
Rotational constants A, B, C (GHz): 2.44491, 0.71957, 0.58394
Dipole moment mu (Debye): 3.2844
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1959.3306
Zero-point vibrational energy (Hartree): 0.201712
Internal energy at 0 K (Hartree): -425.439164
Internal energy at 298.15 K (Hartree): -425.427669
Enthalpy at 298.15 K (Hartree): -425.426725
Free energy at 298.15 K (Hartree): -425.47761
Heat capacity at 298.15 K (cal/mol K): 39.495
Atomization energy at 0 K (kcal/mol): -2120.2148590201
Atomization energy at 298.15 K (kcal/mol): -2133.44274874
Atomization enthalpy at 298.15 K (kcal/mol): -2146.483640778
Atomization free energy at 298.15 K (kcal/mol): -1968.0872246411