Molecule SMILES: COC1C2CC1(O)C2O
Rotational constants A, B, C (GHz): 2.45425, 1.32267, 1.2603
Dipole moment mu (Debye): 1.9416
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1130.8352
Zero-point vibrational energy (Hartree): 0.157578
Internal energy at 0 K (Hartree): -460.094095
Internal energy at 298.15 K (Hartree): -460.084967
Enthalpy at 298.15 K (Hartree): -460.084023
Free energy at 298.15 K (Hartree): -460.12769
Heat capacity at 298.15 K (cal/mol K): 34.356
Atomization energy at 0 K (kcal/mol): -1767.6903429641
Atomization energy at 298.15 K (kcal/mol): -1778.8487080021
Atomization enthalpy at 298.15 K (kcal/mol): -1789.5176160201
Atomization free energy at 298.15 K (kcal/mol): -1639.004562298