Molecule SMILES: Cn1cnc(n1)NC=O
Rotational constants A, B, C (GHz): 5.87072, 0.95774, 0.82771
Dipole moment mu (Debye): 5.2104
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1325.0075
Zero-point vibrational energy (Hartree): 0.114373
Internal energy at 0 K (Hartree): -450.173459
Internal energy at 298.15 K (Hartree): -450.165206
Enthalpy at 298.15 K (Hartree): -450.164262
Free energy at 298.15 K (Hartree): -450.207583
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1496.42698739
Atomization energy at 298.15 K (kcal/mol): -1504.578956809
Atomization enthalpy at 298.15 K (kcal/mol): -1512.875880807
Atomization free energy at 298.15 K (kcal/mol): -1394.094702197