Molecule SMILES: OC1CC2(C1)OC1CC21
Rotational constants A, B, C (GHz): 3.58209, 1.25658, 1.15272
Dipole moment mu (Debye): 1.3674
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1120.6993
Zero-point vibrational energy (Hartree): 0.15866
Internal energy at 0 K (Hartree): -422.966745
Internal energy at 298.15 K (Hartree): -422.958838
Enthalpy at 298.15 K (Hartree): -422.957893
Free energy at 298.15 K (Hartree): -422.999086
Heat capacity at 298.15 K (cal/mol K): 31.58
Atomization energy at 0 K (kcal/mol): -1824.4529245771
Atomization energy at 298.15 K (kcal/mol): -1836.378105613
Atomization enthalpy at 298.15 K (kcal/mol): -1847.046386122
Atomization free energy at 298.15 K (kcal/mol): -1695.236271297