Molecule SMILES: OCC1COCC11CC1
Rotational constants A, B, C (GHz): 2.33572, 1.40319, 1.04661
Dipole moment mu (Debye): 1.7978
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1216.1254
Zero-point vibrational energy (Hartree): 0.183099
Internal energy at 0 K (Hartree): -424.20699
Internal energy at 298.15 K (Hartree): -424.198023
Enthalpy at 298.15 K (Hartree): -424.197078
Free energy at 298.15 K (Hartree): -424.241029
Heat capacity at 298.15 K (cal/mol K): 33.833
Atomization energy at 0 K (kcal/mol): -1974.8662043681
Atomization energy at 298.15 K (kcal/mol): -1987.903331352
Atomization enthalpy at 298.15 K (kcal/mol): -1999.757603871
Atomization free energy at 298.15 K (kcal/mol): -1833.3440995981