Molecule SMILES: OC1C2OC2C11CCO1
Rotational constants A, B, C (GHz): 2.88508, 1.51722, 1.30145
Dipole moment mu (Debye): 1.1658
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1013.6415
Zero-point vibrational energy (Hartree): 0.135393
Internal energy at 0 K (Hartree): -458.894624
Internal energy at 298.15 K (Hartree): -458.886894
Enthalpy at 298.15 K (Hartree): -458.885949
Free energy at 298.15 K (Hartree): -458.927134
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1642.8631151391
Atomization energy at 298.15 K (kcal/mol): -1653.121632271
Atomization enthalpy at 298.15 K (kcal/mol): -1662.60392077
Atomization free energy at 298.15 K (kcal/mol): -1526.8674489801