Molecule SMILES: CC1=CC(=O)C2COC12
Rotational constants A, B, C (GHz): 2.40585, 1.77027, 1.12918
Dipole moment mu (Debye): 2.7265
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1070.972
Zero-point vibrational energy (Hartree): 0.136535
Internal energy at 0 K (Hartree): -421.846726
Internal energy at 298.15 K (Hartree): -421.838934
Enthalpy at 298.15 K (Hartree): -421.83799
Free energy at 298.15 K (Hartree): -421.879233
Heat capacity at 298.15 K (cal/mol K): 29.175
Atomization energy at 0 K (kcal/mol): -1749.4825418201
Atomization energy at 298.15 K (kcal/mol): -1759.702780903
Atomization enthalpy at 298.15 K (kcal/mol): -1769.185696911
Atomization free energy at 298.15 K (kcal/mol): -1633.741016806