Molecule SMILES: CC12OC1C1CCOC21
Rotational constants A, B, C (GHz): 3.17893, 1.57304, 1.36068
Dipole moment mu (Debye): 2.0487
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1015.3713
Zero-point vibrational energy (Hartree): 0.160167
Internal energy at 0 K (Hartree): -422.997569
Internal energy at 298.15 K (Hartree): -422.989916
Enthalpy at 298.15 K (Hartree): -422.988972
Free energy at 298.15 K (Hartree): -423.0295
Heat capacity at 298.15 K (cal/mol K): 30.09
Atomization energy at 0 K (kcal/mol): -1843.7952619931
Atomization energy at 298.15 K (kcal/mol): -1855.879830315
Atomization enthalpy at 298.15 K (kcal/mol): -1866.548738333
Atomization free energy at 298.15 K (kcal/mol): -1714.3213300231