Molecule SMILES: OCC1CC2(CN2)C1
Rotational constants A, B, C (GHz): 5.93185, 1.06934, 1.0116
Dipole moment mu (Debye): 1.3044
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1190.4533
Zero-point vibrational energy (Hartree): 0.16567
Internal energy at 0 K (Hartree): -365.016416
Internal energy at 298.15 K (Hartree): -365.008222
Enthalpy at 298.15 K (Hartree): -365.007278
Free energy at 298.15 K (Hartree): -365.049344
Heat capacity at 298.15 K (cal/mol K): 30.733
Atomization energy at 0 K (kcal/mol): -1747.199036569
Atomization energy at 298.15 K (kcal/mol): -1758.9434950131
Atomization enthalpy at 298.15 K (kcal/mol): -1769.61303054
Atomization free energy at 298.15 K (kcal/mol): -1620.7402853441