Molecule SMILES: OCCC1CCC2CN12
Rotational constants A, B, C (GHz): 3.77922, 0.91598, 0.81528
Dipole moment mu (Debye): 0.9259
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1465.9565
Zero-point vibrational energy (Hartree): 0.195772
Internal energy at 0 K (Hartree): -404.329231
Internal energy at 298.15 K (Hartree): -404.320307
Enthalpy at 298.15 K (Hartree): -404.319363
Free energy at 298.15 K (Hartree): -404.363218
Heat capacity at 298.15 K (cal/mol K): 34.067
Atomization energy at 0 K (kcal/mol): -2039.3025935421
Atomization energy at 298.15 K (kcal/mol): -2053.2552561571
Atomization enthalpy at 298.15 K (kcal/mol): -2065.70315219
Atomization free energy at 298.15 K (kcal/mol): -1891.010294171