Molecule SMILES: OCC1COC2CCC12
Rotational constants A, B, C (GHz): 3.12444, 1.2146, 1.0027
Dipole moment mu (Debye): 2.6874
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1235.2425
Zero-point vibrational energy (Hartree): 0.18403
Internal energy at 0 K (Hartree): -424.213537
Internal energy at 298.15 K (Hartree): -424.20498
Enthalpy at 298.15 K (Hartree): -424.204036
Free energy at 298.15 K (Hartree): -424.247234
Heat capacity at 298.15 K (cal/mol K): 32.544
Atomization energy at 0 K (kcal/mol): -1978.974505791
Atomization energy at 298.15 K (kcal/mol): -1992.268911465
Atomization enthalpy at 298.15 K (kcal/mol): -2004.123811493
Atomization free energy at 298.15 K (kcal/mol): -1837.237792943