Molecule SMILES: OC12C3CC11OCC2C31
Rotational constants A, B, C (GHz): 2.64133, 2.09592, 1.79216
Dipole moment mu (Debye): 2.7375
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 849.3751
Zero-point vibrational energy (Hartree): 0.136987
Internal energy at 0 K (Hartree): -421.723035
Internal energy at 298.15 K (Hartree): -421.716434
Enthalpy at 298.15 K (Hartree): -421.715489
Free energy at 298.15 K (Hartree): -421.753501
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -1671.865326101
Atomization energy at 298.15 K (kcal/mol): -1682.8329284031
Atomization enthalpy at 298.15 K (kcal/mol): -1692.315216902
Atomization free energy at 298.15 K (kcal/mol): -1554.8430552181