Molecule SMILES: OCC1OCC2CCC12
Rotational constants A, B, C (GHz): 3.15423, 1.24268, 1.03046
Dipole moment mu (Debye): 2.5897
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1216.999
Zero-point vibrational energy (Hartree): 0.184585
Internal energy at 0 K (Hartree): -424.217593
Internal energy at 298.15 K (Hartree): -424.209239
Enthalpy at 298.15 K (Hartree): -424.208295
Free energy at 298.15 K (Hartree): -424.251124
Heat capacity at 298.15 K (cal/mol K): 32.11
Atomization energy at 0 K (kcal/mol): -1981.5196822951
Atomization energy at 298.15 K (kcal/mol): -1994.941472296
Atomization enthalpy at 298.15 K (kcal/mol): -2006.796372324
Atomization free energy at 298.15 K (kcal/mol): -1839.678802953