Molecule SMILES: OCC1CC2(COC2)O1
Rotational constants A, B, C (GHz): 4.23982, 0.9246, 0.89216
Dipole moment mu (Debye): 1.7995
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1348.8913
Zero-point vibrational energy (Hartree): 0.15864
Internal energy at 0 K (Hartree): -460.116823
Internal energy at 298.15 K (Hartree): -460.10815
Enthalpy at 298.15 K (Hartree): -460.107206
Free energy at 298.15 K (Hartree): -460.151199
Heat capacity at 298.15 K (cal/mol K): 31.86
Atomization energy at 0 K (kcal/mol): -1781.9523675161
Atomization energy at 298.15 K (kcal/mol): -1793.3962491491
Atomization enthalpy at 298.15 K (kcal/mol): -1804.065157167
Atomization free energy at 298.15 K (kcal/mol): -1653.7566713791