Molecule SMILES: CC1OCCCC2OC12
Rotational constants A, B, C (GHz): 2.42166, 1.64798, 1.12433
Dipole moment mu (Debye): 2.3725
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1146.5594
Zero-point vibrational energy (Hartree): 0.183521
Internal energy at 0 K (Hartree): -424.216778
Internal energy at 298.15 K (Hartree): -424.208377
Enthalpy at 298.15 K (Hartree): -424.207433
Free energy at 298.15 K (Hartree): -424.249693
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -1981.00826246
Atomization energy at 298.15 K (kcal/mol): -1994.4005595381
Atomization enthalpy at 298.15 K (kcal/mol): -2006.255459566
Atomization free energy at 298.15 K (kcal/mol): -1838.7808375741