Molecule SMILES: CN1CC11CNC1=O
Rotational constants A, B, C (GHz): 3.71521, 1.69183, 1.40823
Dipole moment mu (Debye): 4.6036
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 916.3213
Zero-point vibrational energy (Hartree): 0.130228
Internal energy at 0 K (Hartree): -379.902975
Internal energy at 298.15 K (Hartree): -379.895171
Enthalpy at 298.15 K (Hartree): -379.894227
Free energy at 298.15 K (Hartree): -379.935092
Heat capacity at 298.15 K (cal/mol K): 28.418
Atomization energy at 0 K (kcal/mol): -1527.7522366701
Atomization energy at 298.15 K (kcal/mol): -1537.075137883
Atomization enthalpy at 298.15 K (kcal/mol): -1545.965685395
Atomization free energy at 298.15 K (kcal/mol): -1420.532911385