Molecule SMILES: OCC1CC11C2CN1C2
Rotational constants A, B, C (GHz): 3.05565, 1.34457, 1.0963
Dipole moment mu (Debye): 2.7143
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1158.5033
Zero-point vibrational energy (Hartree): 0.171295
Internal energy at 0 K (Hartree): -403.038236
Internal energy at 298.15 K (Hartree): -403.029962
Enthalpy at 298.15 K (Hartree): -403.029018
Free energy at 298.15 K (Hartree): -403.071205
Heat capacity at 298.15 K (cal/mol K): 32.154
Atomization energy at 0 K (kcal/mol): -1857.0432320011
Atomization energy at 298.15 K (kcal/mol): -1869.6266699781
Atomization enthalpy at 298.15 K (kcal/mol): -1880.888574001
Atomization free energy at 298.15 K (kcal/mol): -1721.4830902401