Molecule SMILES: Cn1ncc(n1)C(=O)N
Rotational constants A, B, C (GHz): 4.26601, 1.10943, 0.88547
Dipole moment mu (Debye): 4.2369
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1244.5026
Zero-point vibrational energy (Hartree): 0.113954
Internal energy at 0 K (Hartree): -450.171901
Internal energy at 298.15 K (Hartree): -450.163205
Enthalpy at 298.15 K (Hartree): -450.16226
Free energy at 298.15 K (Hartree): -450.206614
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1495.449328368
Atomization energy at 298.15 K (kcal/mol): -1503.3233113
Atomization enthalpy at 298.15 K (kcal/mol): -1511.619607789
Atomization free energy at 298.15 K (kcal/mol): -1393.486645976