Molecule SMILES: Cn1cnc(=O)c(n1)N
Rotational constants A, B, C (GHz): 3.25192, 1.48078, 1.02416
Dipole moment mu (Debye): 5.2418
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1100.667
Zero-point vibrational energy (Hartree): 0.114275
Internal energy at 0 K (Hartree): -450.166707
Internal energy at 298.15 K (Hartree): -450.158518
Enthalpy at 298.15 K (Hartree): -450.157574
Free energy at 298.15 K (Hartree): -450.199549
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1492.190046622
Atomization energy at 298.15 K (kcal/mol): -1500.382176617
Atomization enthalpy at 298.15 K (kcal/mol): -1508.679100615
Atomization free energy at 298.15 K (kcal/mol): -1389.053294891