Molecule SMILES: CC1OCC2COC1C2
Rotational constants A, B, C (GHz): 2.63875, 1.69963, 1.47618
Dipole moment mu (Debye): 2.0683
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1008.8309
Zero-point vibrational energy (Hartree): 0.185523
Internal energy at 0 K (Hartree): -424.239513
Internal energy at 298.15 K (Hartree): -424.231878
Enthalpy at 298.15 K (Hartree): -424.230934
Free energy at 298.15 K (Hartree): -424.271214
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1995.2746795751
Atomization energy at 298.15 K (kcal/mol): -2009.1476485471
Atomization enthalpy at 298.15 K (kcal/mol): -2021.002548575
Atomization free energy at 298.15 K (kcal/mol): -1852.2854587631