Molecule SMILES: COC1CC(CO)C1O
Rotational constants A, B, C (GHz): 2.11206, 1.22554, 1.01467
Dipole moment mu (Debye): 2.1549
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1302.1407
Zero-point vibrational energy (Hartree): 0.181052
Internal energy at 0 K (Hartree): -461.329487
Internal energy at 298.15 K (Hartree): -461.319434
Enthalpy at 298.15 K (Hartree): -461.31849
Free energy at 298.15 K (Hartree): -461.364706
Heat capacity at 298.15 K (cal/mol K): 36.602
Atomization energy at 0 K (kcal/mol): -1915.058321578
Atomization energy at 298.15 K (kcal/mol): -1927.4133462791
Atomization enthalpy at 298.15 K (kcal/mol): -1939.268246307
Atomization free energy at 298.15 K (kcal/mol): -1774.020653756