Molecule SMILES: COC1CC(OC)C1O
Rotational constants A, B, C (GHz): 2.12688, 1.29876, 1.07918
Dipole moment mu (Debye): 2.9311
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1271.9663
Zero-point vibrational energy (Hartree): 0.179941
Internal energy at 0 K (Hartree): -461.322084
Internal energy at 298.15 K (Hartree): -461.311851
Enthalpy at 298.15 K (Hartree): -461.310907
Free energy at 298.15 K (Hartree): -461.35755
Heat capacity at 298.15 K (cal/mol K): 36.55
Atomization energy at 0 K (kcal/mol): -1910.4128724511
Atomization energy at 298.15 K (kcal/mol): -1922.654945532
Atomization enthalpy at 298.15 K (kcal/mol): -1934.50984556
Atomization free energy at 298.15 K (kcal/mol): -1769.530199352