Molecule SMILES: CNC(=O)n1nccn1
Rotational constants A, B, C (GHz): 4.49076, 1.14808, 0.91965
Dipole moment mu (Debye): 3.7233
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1215.5183
Zero-point vibrational energy (Hartree): 0.114457
Internal energy at 0 K (Hartree): -450.162511
Internal energy at 298.15 K (Hartree): -450.154379
Enthalpy at 298.15 K (Hartree): -450.153435
Free energy at 298.15 K (Hartree): -450.196245
Heat capacity at 298.15 K (cal/mol K): 28.242
Atomization energy at 0 K (kcal/mol): -1489.557018858
Atomization energy at 298.15 K (kcal/mol): -1497.784916866
Atomization enthalpy at 298.15 K (kcal/mol): -1506.081840864
Atomization free energy at 298.15 K (kcal/mol): -1386.980005155