Molecule SMILES: CC1CC(O)CC(=O)C1
Rotational constants A, B, C (GHz): 1.75908, 1.59835, 0.8931
Dipole moment mu (Debye): 1.6643
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1321.5294
Zero-point vibrational energy (Hartree): 0.182567
Internal energy at 0 K (Hartree): -424.269798
Internal energy at 298.15 K (Hartree): -424.260661
Enthalpy at 298.15 K (Hartree): -424.259717
Free energy at 298.15 K (Hartree): -424.303515
Heat capacity at 298.15 K (cal/mol K): 35.055
Atomization energy at 0 K (kcal/mol): -2014.2787896401
Atomization energy at 298.15 K (kcal/mol): -2027.2092400941
Atomization enthalpy at 298.15 K (kcal/mol): -2039.0641401221
Atomization free energy at 298.15 K (kcal/mol): -1872.554626972