Molecule SMILES: CNc1nc(=O)onn1
Rotational constants A, B, C (GHz): 4.05144, 1.21411, 0.93971
Dipole moment mu (Debye): 6.5146
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.1022
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1159.1824
Zero-point vibrational energy (Hartree): 0.088665
Internal energy at 0 K (Hartree): -486.048449
Internal energy at 298.15 K (Hartree): -486.040413
Enthalpy at 298.15 K (Hartree): -486.039468
Free energy at 298.15 K (Hartree): -486.081989
Heat capacity at 298.15 K (cal/mol K): 27.851
Atomization energy at 0 K (kcal/mol): -1281.648854451
Atomization energy at 298.15 K (kcal/mol): -1288.159260326
Atomization enthalpy at 298.15 K (kcal/mol): -1295.269564805
Atomization free energy at 298.15 K (kcal/mol): -1192.065042102