Molecule SMILES: CN1C2C3NC(=O)C2C13
Rotational constants A, B, C (GHz): 4.30385, 1.32329, 1.15095
Dipole moment mu (Debye): 2.6346
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1062.7324
Zero-point vibrational energy (Hartree): 0.137343
Internal energy at 0 K (Hartree): -417.960595
Internal energy at 298.15 K (Hartree): -417.953504
Enthalpy at 298.15 K (Hartree): -417.952559
Free energy at 298.15 K (Hartree): -417.991817
Heat capacity at 298.15 K (cal/mol K): 28.568
Atomization energy at 0 K (kcal/mol): -1660.061254302
Atomization energy at 298.15 K (kcal/mol): -1670.720749685
Atomization enthalpy at 298.15 K (kcal/mol): -1680.203038184
Atomization free energy at 298.15 K (kcal/mol): -1543.153190057