Molecule SMILES: OC12CC3CN(C1)C23
Rotational constants A, B, C (GHz): 3.95217, 2.26474, 1.85577
Dipole moment mu (Debye): 2.3333
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 757.1218
Zero-point vibrational energy (Hartree): 0.143498
Internal energy at 0 K (Hartree): -363.794871
Internal energy at 298.15 K (Hartree): -363.788372
Enthalpy at 298.15 K (Hartree): -363.787428
Free energy at 298.15 K (Hartree): -363.825097
Heat capacity at 298.15 K (cal/mol K): 26.325
Atomization energy at 0 K (kcal/mol): -1608.5201750781
Atomization energy at 298.15 K (kcal/mol): -1619.551155789
Atomization enthalpy at 298.15 K (kcal/mol): -1629.034699306
Atomization free energy at 298.15 K (kcal/mol): -1493.7368563071