Molecule SMILES: CC1(CO1)C1COCO1
Rotational constants A, B, C (GHz): 3.38412, 1.1771, 1.15828
Dipole moment mu (Debye): 0.9883
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 1149.7861
Zero-point vibrational energy (Hartree): 0.158865
Internal energy at 0 K (Hartree): -460.139674
Internal energy at 298.15 K (Hartree): -460.131071
Enthalpy at 298.15 K (Hartree): -460.130127
Free energy at 298.15 K (Hartree): -460.173486
Heat capacity at 298.15 K (cal/mol K): 31.633
Atomization energy at 0 K (kcal/mol): -1796.2915756751
Atomization energy at 298.15 K (kcal/mol): -1807.7793829381
Atomization enthalpy at 298.15 K (kcal/mol): -1818.4482909561
Atomization free energy at 298.15 K (kcal/mol): -1667.7419644621