Molecule SMILES: Cn1c(=O)ncc(n1)N
Rotational constants A, B, C (GHz): 3.23144, 1.47746, 1.02158
Dipole moment mu (Debye): 5.36
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.145
Electronic spatial extent r2 (Bohr^2): 1100.3845
Zero-point vibrational energy (Hartree): 0.113763
Internal energy at 0 K (Hartree): -450.157306
Internal energy at 298.15 K (Hartree): -450.149173
Enthalpy at 298.15 K (Hartree): -450.148229
Free energy at 298.15 K (Hartree): -450.190222
Heat capacity at 298.15 K (cal/mol K): 29.871
Atomization energy at 0 K (kcal/mol): -1486.290834513
Atomization energy at 298.15 K (kcal/mol): -1494.518105012
Atomization enthalpy at 298.15 K (kcal/mol): -1502.81502901
Atomization free energy at 298.15 K (kcal/mol): -1383.200518448