Molecule SMILES: CC1(COCO1)C1CO1
Rotational constants A, B, C (GHz): 2.64645, 1.41063, 1.2425
Dipole moment mu (Debye): 2.2028
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1094.5281
Zero-point vibrational energy (Hartree): 0.158746
Internal energy at 0 K (Hartree): -460.136512
Internal energy at 298.15 K (Hartree): -460.127954
Enthalpy at 298.15 K (Hartree): -460.12701
Free energy at 298.15 K (Hartree): -460.17013
Heat capacity at 298.15 K (cal/mol K): 31.777
Atomization energy at 0 K (kcal/mol): -1794.3073922171
Atomization energy at 298.15 K (kcal/mol): -1805.823437385
Atomization enthalpy at 298.15 K (kcal/mol): -1816.492345403
Atomization free energy at 298.15 K (kcal/mol): -1665.636044258