Molecule SMILES: CC12NC(=O)C1C2C#N
Rotational constants A, B, C (GHz): 2.02923, 1.83064, 1.18215
Dipole moment mu (Debye): 5.6165
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1049.2289
Zero-point vibrational energy (Hartree): 0.112312
Internal energy at 0 K (Hartree): -416.818011
Internal energy at 298.15 K (Hartree): -416.809976
Enthalpy at 298.15 K (Hartree): -416.809032
Free energy at 298.15 K (Hartree): -416.850628
Heat capacity at 298.15 K (cal/mol K): 29.909
Atomization energy at 0 K (kcal/mol): -1570.9311309601
Atomization energy at 298.15 K (kcal/mol): -1579.221152359
Atomization enthalpy at 298.15 K (kcal/mol): -1587.518076357
Atomization free energy at 298.15 K (kcal/mol): -1468.269403542