Molecule SMILES: CC12C(O)C3C1COC23
Rotational constants A, B, C (GHz): 2.88215, 1.60156, 1.3664
Dipole moment mu (Debye): 1.6232
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1007.4485
Zero-point vibrational energy (Hartree): 0.159757
Internal energy at 0 K (Hartree): -422.983391
Internal energy at 298.15 K (Hartree): -422.975569
Enthalpy at 298.15 K (Hartree): -422.974625
Free energy at 298.15 K (Hartree): -423.015246
Heat capacity at 298.15 K (cal/mol K): 31.06
Atomization energy at 0 K (kcal/mol): -1834.8984393911
Atomization energy at 298.15 K (kcal/mol): -1846.876958692
Atomization enthalpy at 298.15 K (kcal/mol): -1857.54586671
Atomization free energy at 298.15 K (kcal/mol): -1705.376816737