Molecule SMILES: CN1CC2CN2C(=O)C1
Rotational constants A, B, C (GHz): 2.70919, 1.56599, 1.08413
Dipole moment mu (Debye): 3.7219
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1127.6166
Zero-point vibrational energy (Hartree): 0.160569
Internal energy at 0 K (Hartree): -419.199186
Internal energy at 298.15 K (Hartree): -419.191134
Enthalpy at 298.15 K (Hartree): -419.190189
Free energy at 298.15 K (Hartree): -419.231705
Heat capacity at 298.15 K (cal/mol K): 30.974
Atomization energy at 0 K (kcal/mol): -1809.436634207
Atomization energy at 298.15 K (kcal/mol): -1821.270198929
Atomization enthalpy at 298.15 K (kcal/mol): -1831.938479438
Atomization free energy at 298.15 K (kcal/mol): -1679.971487363