Molecule SMILES: CC12COC1C(=O)OC2
Rotational constants A, B, C (GHz): 2.74558, 1.59466, 1.28355
Dipole moment mu (Debye): 5.3082
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1018.1787
Zero-point vibrational energy (Hartree): 0.136465
Internal energy at 0 K (Hartree): -458.982537
Internal energy at 298.15 K (Hartree): -458.974702
Enthalpy at 298.15 K (Hartree): -458.973758
Free energy at 298.15 K (Hartree): -459.015169
Heat capacity at 298.15 K (cal/mol K): 29.203
Atomization energy at 0 K (kcal/mol): -1698.0293138561
Atomization energy at 298.15 K (kcal/mol): -1708.2219425431
Atomization enthalpy at 298.15 K (kcal/mol): -1717.704858551
Atomization free energy at 298.15 K (kcal/mol): -1582.1102037951