Molecule SMILES: O=CC12CC(COC1)O2
Rotational constants A, B, C (GHz): 3.34972, 1.44146, 1.21465
Dipole moment mu (Debye): 2.6663
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1026.5281
Zero-point vibrational energy (Hartree): 0.136185
Internal energy at 0 K (Hartree): -458.945672
Internal energy at 298.15 K (Hartree): -458.938167
Enthalpy at 298.15 K (Hartree): -458.937223
Free energy at 298.15 K (Hartree): -458.977807
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1674.8961945711
Atomization energy at 298.15 K (kcal/mol): -1685.2959012281
Atomization enthalpy at 298.15 K (kcal/mol): -1694.778817236
Atomization free energy at 298.15 K (kcal/mol): -1558.6652125371