Molecule SMILES: CCC(=O)COC1CC1
Rotational constants A, B, C (GHz): 2.62307, 0.97351, 0.87074
Dipole moment mu (Debye): 1.6684
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1461.8759
Zero-point vibrational energy (Hartree): 0.179482
Internal energy at 0 K (Hartree): -424.218256
Internal energy at 298.15 K (Hartree): -424.207938
Enthalpy at 298.15 K (Hartree): -424.206994
Free energy at 298.15 K (Hartree): -424.255901
Heat capacity at 298.15 K (cal/mol K): 36.365
Atomization energy at 0 K (kcal/mol): -1981.9357207621
Atomization energy at 298.15 K (kcal/mol): -1994.125083087
Atomization enthalpy at 298.15 K (kcal/mol): -2005.979983115
Atomization free energy at 298.15 K (kcal/mol): -1842.676413446