Molecule SMILES: CCN1CC2OCCC12
Rotational constants A, B, C (GHz): 3.45041, 1.12305, 1.01158
Dipole moment mu (Debye): 1.5551
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1290.9005
Zero-point vibrational energy (Hartree): 0.195534
Internal energy at 0 K (Hartree): -404.334958
Internal energy at 298.15 K (Hartree): -404.326374
Enthalpy at 298.15 K (Hartree): -404.32543
Free energy at 298.15 K (Hartree): -404.368416
Heat capacity at 298.15 K (cal/mol K): 32.891
Atomization energy at 0 K (kcal/mol): -2042.896337585
Atomization energy at 298.15 K (kcal/mol): -2057.06235326
Atomization enthalpy at 298.15 K (kcal/mol): -2069.510249293
Atomization free energy at 298.15 K (kcal/mol): -1894.272085953