Molecule SMILES: OC12CC3OCC1(O)C23
Rotational constants A, B, C (GHz): 2.63289, 1.94056, 1.35845
Dipole moment mu (Debye): 2.2863
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 940.0218
Zero-point vibrational energy (Hartree): 0.136198
Internal energy at 0 K (Hartree): -458.918906
Internal energy at 298.15 K (Hartree): -458.9115
Enthalpy at 298.15 K (Hartree): -458.910555
Free energy at 298.15 K (Hartree): -458.95016
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -1658.1002886771
Atomization energy at 298.15 K (kcal/mol): -1668.562118725
Atomization enthalpy at 298.15 K (kcal/mol): -1678.044407224
Atomization free energy at 298.15 K (kcal/mol): -1541.316471214