Molecule SMILES: OCC1CCC2CN2C1
Rotational constants A, B, C (GHz): 3.49175, 1.07179, 0.90568
Dipole moment mu (Debye): 1.838
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1335.461
Zero-point vibrational energy (Hartree): 0.196256
Internal energy at 0 K (Hartree): -404.324412
Internal energy at 298.15 K (Hartree): -404.315704
Enthalpy at 298.15 K (Hartree): -404.31476
Free energy at 298.15 K (Hartree): -404.357778
Heat capacity at 298.15 K (cal/mol K): 33.818
Atomization energy at 0 K (kcal/mol): -2036.2786276711
Atomization energy at 298.15 K (kcal/mol): -2050.36683223
Atomization enthalpy at 298.15 K (kcal/mol): -2062.814728263
Atomization free energy at 298.15 K (kcal/mol): -1887.596645211