Molecule SMILES: OCC1COC2CC2O1
Rotational constants A, B, C (GHz): 3.39894, 1.19854, 0.97519
Dipole moment mu (Debye): 1.3888
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1216.9503
Zero-point vibrational energy (Hartree): 0.159783
Internal energy at 0 K (Hartree): -460.126143
Internal energy at 298.15 K (Hartree): -460.117917
Enthalpy at 298.15 K (Hartree): -460.116973
Free energy at 298.15 K (Hartree): -460.15908
Heat capacity at 298.15 K (cal/mol K): 31.687
Atomization energy at 0 K (kcal/mol): -1787.8007513961
Atomization energy at 298.15 K (kcal/mol): -1799.525129552
Atomization enthalpy at 298.15 K (kcal/mol): -1810.19403757
Atomization free energy at 298.15 K (kcal/mol): -1658.7020698081