Molecule SMILES: NC1C(=O)N2CC12C#N
Rotational constants A, B, C (GHz): 2.98032, 1.33549, 1.13498
Dipole moment mu (Debye): 3.473
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1062.0461
Zero-point vibrational energy (Hartree): 0.100888
Internal energy at 0 K (Hartree): -432.84302
Internal energy at 298.15 K (Hartree): -432.834904
Enthalpy at 298.15 K (Hartree): -432.83396
Free energy at 298.15 K (Hartree): -432.875926
Heat capacity at 298.15 K (cal/mol K): 29.421
Atomization energy at 0 K (kcal/mol): -1438.020332197
Atomization energy at 298.15 K (kcal/mol): -1445.370345114
Atomization enthalpy at 298.15 K (kcal/mol): -1453.074273107
Atomization free energy at 298.15 K (kcal/mol): -1341.917328847