Molecule SMILES: CC1C(O)C11COC1=O
Rotational constants A, B, C (GHz): 2.67267, 1.20565, 1.18497
Dipole moment mu (Debye): 4.9045
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1143.7195
Zero-point vibrational energy (Hartree): 0.134854
Internal energy at 0 K (Hartree): -458.968338
Internal energy at 298.15 K (Hartree): -458.959571
Enthalpy at 298.15 K (Hartree): -458.958627
Free energy at 298.15 K (Hartree): -459.001869
Heat capacity at 298.15 K (cal/mol K): 31.89
Atomization energy at 0 K (kcal/mol): -1689.1193135651
Atomization energy at 298.15 K (kcal/mol): -1698.7271038641
Atomization enthalpy at 298.15 K (kcal/mol): -1708.210019872
Atomization free energy at 298.15 K (kcal/mol): -1573.764334095