Molecule SMILES: C1CC(O1)C1COCO1
Rotational constants A, B, C (GHz): 3.56738, 1.2029, 1.1627
Dipole moment mu (Debye): 1.901
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1134.1886
Zero-point vibrational energy (Hartree): 0.1608
Internal energy at 0 K (Hartree): -460.137199
Internal energy at 298.15 K (Hartree): -460.129089
Enthalpy at 298.15 K (Hartree): -460.128145
Free energy at 298.15 K (Hartree): -460.171028
Heat capacity at 298.15 K (cal/mol K): 29.346
Atomization energy at 0 K (kcal/mol): -1794.7384909001
Atomization energy at 298.15 K (kcal/mol): -1806.5356601001
Atomization enthalpy at 298.15 K (kcal/mol): -1817.2045681181
Atomization free energy at 298.15 K (kcal/mol): -1666.1995473401