Molecule SMILES: COC1(C)C(O)C1CO
Rotational constants A, B, C (GHz): 2.38979, 1.22034, 1.1083
Dipole moment mu (Debye): 2.2433
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1246.521
Zero-point vibrational energy (Hartree): 0.180326
Internal energy at 0 K (Hartree): -461.326199
Internal energy at 298.15 K (Hartree): -461.315971
Enthalpy at 298.15 K (Hartree): -461.315026
Free energy at 298.15 K (Hartree): -461.360857
Heat capacity at 298.15 K (cal/mol K): 37.966
Atomization energy at 0 K (kcal/mol): -1912.9950719861
Atomization energy at 298.15 K (kcal/mol): -1925.2402826121
Atomization enthalpy at 298.15 K (kcal/mol): -1937.094555131
Atomization free energy at 298.15 K (kcal/mol): -1771.6053716151