Molecule SMILES: COC1OCC(C)C1O
Rotational constants A, B, C (GHz): 2.1525, 1.4832, 1.21487
Dipole moment mu (Debye): 1.2988
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1163.7923
Zero-point vibrational energy (Hartree): 0.182361
Internal energy at 0 K (Hartree): -461.366092
Internal energy at 298.15 K (Hartree): -461.356483
Enthalpy at 298.15 K (Hartree): -461.355539
Free energy at 298.15 K (Hartree): -461.400924
Heat capacity at 298.15 K (cal/mol K): 35.232
Atomization energy at 0 K (kcal/mol): -1938.0282885231
Atomization energy at 298.15 K (kcal/mol): -1950.6619272201
Atomization enthalpy at 298.15 K (kcal/mol): -1962.516827248
Atomization free energy at 298.15 K (kcal/mol): -1796.747774718