Molecule SMILES: COC1C2CC(=O)OC12
Rotational constants A, B, C (GHz): 2.61997, 1.54481, 1.29565
Dipole moment mu (Debye): 4.1429
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1033.8701
Zero-point vibrational energy (Hartree): 0.135977
Internal energy at 0 K (Hartree): -458.976302
Internal energy at 298.15 K (Hartree): -458.968344
Enthalpy at 298.15 K (Hartree): -458.9674
Free energy at 298.15 K (Hartree): -459.009195
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1694.1167952411
Atomization energy at 298.15 K (kcal/mol): -1704.2322403211
Atomization enthalpy at 298.15 K (kcal/mol): -1713.7151563291
Atomization free energy at 298.15 K (kcal/mol): -1578.3614650291