Molecule SMILES: COCC(CO)C1CC1
Rotational constants A, B, C (GHz): 2.2504, 0.97349, 0.72146
Dipole moment mu (Debye): 1.6346
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1632.9352
Zero-point vibrational energy (Hartree): 0.203672
Internal energy at 0 K (Hartree): -425.393385
Internal energy at 298.15 K (Hartree): -425.382497
Enthalpy at 298.15 K (Hartree): -425.381552
Free energy at 298.15 K (Hartree): -425.430162
Heat capacity at 298.15 K (cal/mol K): 38.567
Atomization energy at 0 K (kcal/mol): -2091.4881245091
Atomization energy at 298.15 K (kcal/mol): -2105.096912192
Atomization enthalpy at 298.15 K (kcal/mol): -2118.137176721
Atomization free energy at 298.15 K (kcal/mol): -1938.3131776091