Molecule SMILES: OCC12CC(C1)N1CC21
Rotational constants A, B, C (GHz): 3.41691, 1.37547, 1.22209
Dipole moment mu (Debye): 2.3382
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1079.7946
Zero-point vibrational energy (Hartree): 0.172809
Internal energy at 0 K (Hartree): -403.083503
Internal energy at 298.15 K (Hartree): -403.075876
Enthalpy at 298.15 K (Hartree): -403.074932
Free energy at 298.15 K (Hartree): -403.115414
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1885.4486819041
Atomization energy at 298.15 K (kcal/mol): -1898.438118204
Atomization enthalpy at 298.15 K (kcal/mol): -1909.700022227
Atomization free energy at 298.15 K (kcal/mol): -1749.2246356211