Molecule SMILES: CC(CO)C1(CO)CC1
Rotational constants A, B, C (GHz): 2.51666, 1.02234, 0.85064
Dipole moment mu (Debye): 2.2186
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1450.9576
Zero-point vibrational energy (Hartree): 0.203978
Internal energy at 0 K (Hartree): -425.399887
Internal energy at 298.15 K (Hartree): -425.389167
Enthalpy at 298.15 K (Hartree): -425.388223
Free energy at 298.15 K (Hartree): -425.43567
Heat capacity at 298.15 K (cal/mol K): 39.841
Atomization energy at 0 K (kcal/mol): -2095.568188027
Atomization energy at 298.15 K (kcal/mol): -2109.282397222
Atomization enthalpy at 298.15 K (kcal/mol): -2122.32328926
Atomization free energy at 298.15 K (kcal/mol): -1941.769497181