Molecule SMILES: OC1CC(=O)CC11CO1
Rotational constants A, B, C (GHz): 2.63226, 1.44515, 1.15163
Dipole moment mu (Debye): 2.5388
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1083.4835
Zero-point vibrational energy (Hartree): 0.134463
Internal energy at 0 K (Hartree): -458.967123
Internal energy at 298.15 K (Hartree): -458.958848
Enthalpy at 298.15 K (Hartree): -458.957904
Free energy at 298.15 K (Hartree): -459.000292
Heat capacity at 298.15 K (cal/mol K): 31.313
Atomization energy at 0 K (kcal/mol): -1688.3568901301
Atomization energy at 298.15 K (kcal/mol): -1698.273414857
Atomization enthalpy at 298.15 K (kcal/mol): -1707.756330865
Atomization free energy at 298.15 K (kcal/mol): -1572.774752402