Molecule SMILES: CC1OC1(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.71364, 1.31124, 1.01497
Dipole moment mu (Debye): 3.2258
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1223.3477
Zero-point vibrational energy (Hartree): 0.156582
Internal energy at 0 K (Hartree): -423.004235
Internal energy at 298.15 K (Hartree): -422.994976
Enthalpy at 298.15 K (Hartree): -422.994032
Free energy at 298.15 K (Hartree): -423.038399
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1847.9782369871
Atomization energy at 298.15 K (kcal/mol): -1859.0550258551
Atomization enthalpy at 298.15 K (kcal/mol): -1869.723933873
Atomization free energy at 298.15 K (kcal/mol): -1719.9055326141