Molecule SMILES: CC1COC(=O)CC1C
Rotational constants A, B, C (GHz): 2.75209, 1.29137, 1.04545
Dipole moment mu (Debye): 4.6518
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1223.1123
Zero-point vibrational energy (Hartree): 0.183069
Internal energy at 0 K (Hartree): -424.280629
Internal energy at 298.15 K (Hartree): -424.271529
Enthalpy at 298.15 K (Hartree): -424.270585
Free energy at 298.15 K (Hartree): -424.314411
Heat capacity at 298.15 K (cal/mol K): 34.39
Atomization energy at 0 K (kcal/mol): -2021.075339619
Atomization energy at 298.15 K (kcal/mol): -2034.029007906
Atomization enthalpy at 298.15 K (kcal/mol): -2045.883907934
Atomization free energy at 298.15 K (kcal/mol): -1879.391965036