Molecule SMILES: CC1CNC=CC1=O
Rotational constants A, B, C (GHz): 3.10427, 2.1421, 1.32213
Dipole moment mu (Debye): 5.0692
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 914.0554
Zero-point vibrational energy (Hartree): 0.144071
Internal energy at 0 K (Hartree): -363.906277
Internal energy at 298.15 K (Hartree): -363.898799
Enthalpy at 298.15 K (Hartree): -363.897855
Free energy at 298.15 K (Hartree): -363.937819
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1678.428442732
Atomization energy at 298.15 K (kcal/mol): -1688.845092132
Atomization enthalpy at 298.15 K (kcal/mol): -1698.328635649
Atomization free energy at 298.15 K (kcal/mol): -1564.470925805