Molecule SMILES: NC12C3N=CN(C13)C2=O
Rotational constants A, B, C (GHz): 2.67932, 2.13539, 1.47963
Dipole moment mu (Debye): 2.3898
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 861.1839
Zero-point vibrational energy (Hartree): 0.10247
Internal energy at 0 K (Hartree): -432.832913
Internal energy at 298.15 K (Hartree): -432.82612
Enthalpy at 298.15 K (Hartree): -432.825175
Free energy at 298.15 K (Hartree): -432.863901
Heat capacity at 298.15 K (cal/mol K): 26.729
Atomization energy at 0 K (kcal/mol): -1431.678098734
Atomization energy at 298.15 K (kcal/mol): -1439.858306058
Atomization enthalpy at 298.15 K (kcal/mol): -1447.561606542
Atomization free energy at 298.15 K (kcal/mol): -1334.371533122