Molecule SMILES: O=CC12CNC(=O)C1N2
Rotational constants A, B, C (GHz): 3.68194, 1.20782, 1.07822
Dipole moment mu (Debye): 2.2729
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1094.8253
Zero-point vibrational energy (Hartree): 0.113891
Internal energy at 0 K (Hartree): -453.969027
Internal energy at 298.15 K (Hartree): -453.961413
Enthalpy at 298.15 K (Hartree): -453.960469
Free energy at 298.15 K (Hartree): -454.001439
Heat capacity at 298.15 K (cal/mol K): 28.246
Atomization energy at 0 K (kcal/mol): -1529.019177341
Atomization energy at 298.15 K (kcal/mol): -1537.57275252
Atomization enthalpy at 298.15 K (kcal/mol): -1545.869676518
Atomization free energy at 298.15 K (kcal/mol): -1425.9727869061