Molecule SMILES: CC1C(CO)COC1=O
Rotational constants A, B, C (GHz): 2.55054, 1.29969, 1.00764
Dipole moment mu (Debye): 3.9536
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1211.5685
Zero-point vibrational energy (Hartree): 0.159432
Internal energy at 0 K (Hartree): -460.207846
Internal energy at 298.15 K (Hartree): -460.19882
Enthalpy at 298.15 K (Hartree): -460.197876
Free energy at 298.15 K (Hartree): -460.241734
Heat capacity at 298.15 K (cal/mol K): 33.182
Atomization energy at 0 K (kcal/mol): -1839.0701192231
Atomization energy at 298.15 K (kcal/mol): -1850.292490179
Atomization enthalpy at 298.15 K (kcal/mol): -1860.9613981971
Atomization free energy at 298.15 K (kcal/mol): -1710.568198694