Molecule SMILES: COC1CC(O)C1
Rotational constants A, B, C (GHz): 4.49144, 2.00149, 1.83804
Dipole moment mu (Debye): 2.4305
Isotropic polarizability alpha (Bohr^3): 60.71
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 774.6266
Zero-point vibrational energy (Hartree): 0.147939
Internal energy at 0 K (Hartree): -346.827596
Internal energy at 298.15 K (Hartree): -346.820264
Enthalpy at 298.15 K (Hartree): -346.81932
Free energy at 298.15 K (Hartree): -346.858807
Heat capacity at 298.15 K (cal/mol K): 27.341
Atomization energy at 0 K (kcal/mol): -1544.8317766321
Atomization energy at 298.15 K (kcal/mol): -1555.339414837
Atomization enthalpy at 298.15 K (kcal/mol): -1564.823585863
Atomization free energy at 298.15 K (kcal/mol): -1433.160274992