Molecule SMILES: OCC1OCC11CCC1
Rotational constants A, B, C (GHz): 3.26466, 1.08518, 0.95353
Dipole moment mu (Debye): 2.7891
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1307.6043
Zero-point vibrational energy (Hartree): 0.182825
Internal energy at 0 K (Hartree): -424.189887
Internal energy at 298.15 K (Hartree): -424.181003
Enthalpy at 298.15 K (Hartree): -424.180059
Free energy at 298.15 K (Hartree): -424.224021
Heat capacity at 298.15 K (cal/mol K): 33.379
Atomization energy at 0 K (kcal/mol): -1964.1339179411
Atomization energy at 298.15 K (kcal/mol): -1977.223128172
Atomization enthalpy at 298.15 K (kcal/mol): -1989.0780282
Atomization free energy at 298.15 K (kcal/mol): -1822.671426526