Molecule SMILES: COC(C)CCC(C)=O
Rotational constants A, B, C (GHz): 3.14151, 0.71072, 0.60774
Dipole moment mu (Debye): 2.9946
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1898.8204
Zero-point vibrational energy (Hartree): 0.201193
Internal energy at 0 K (Hartree): -425.448911
Internal energy at 298.15 K (Hartree): -425.437193
Enthalpy at 298.15 K (Hartree): -425.436248
Free energy at 298.15 K (Hartree): -425.487946
Heat capacity at 298.15 K (cal/mol K): 40.226
Atomization energy at 0 K (kcal/mol): -2126.3311892431
Atomization energy at 298.15 K (kcal/mol): -2139.4191444561
Atomization enthalpy at 298.15 K (kcal/mol): -2152.459408985
Atomization free energy at 298.15 K (kcal/mol): -1974.5731576651