Molecule SMILES: OCC1CC2OCCC12
Rotational constants A, B, C (GHz): 3.0817, 1.16067, 1.04819
Dipole moment mu (Debye): 0.5895
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1225.5868
Zero-point vibrational energy (Hartree): 0.184487
Internal energy at 0 K (Hartree): -424.214339
Internal energy at 298.15 K (Hartree): -424.206004
Enthalpy at 298.15 K (Hartree): -424.20506
Free energy at 298.15 K (Hartree): -424.247548
Heat capacity at 298.15 K (cal/mol K): 32.314
Atomization energy at 0 K (kcal/mol): -1979.4777680091
Atomization energy at 298.15 K (kcal/mol): -1992.911480681
Atomization enthalpy at 298.15 K (kcal/mol): -2004.766380709
Atomization free energy at 298.15 K (kcal/mol): -1837.434830769