Molecule SMILES: OC1C2OCC2C11CC1
Rotational constants A, B, C (GHz): 2.55551, 1.69572, 1.31827
Dipole moment mu (Debye): 2.4264
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1024.8552
Zero-point vibrational energy (Hartree): 0.160108
Internal energy at 0 K (Hartree): -422.971942
Internal energy at 298.15 K (Hartree): -422.964256
Enthalpy at 298.15 K (Hartree): -422.963312
Free energy at 298.15 K (Hartree): -423.004013
Heat capacity at 298.15 K (cal/mol K): 30.642
Atomization energy at 0 K (kcal/mol): -1827.7140888501
Atomization energy at 298.15 K (kcal/mol): -1839.777949375
Atomization enthalpy at 298.15 K (kcal/mol): -1850.446857393
Atomization free energy at 298.15 K (kcal/mol): -1698.32800814