Molecule SMILES: Cn1nc(c(=O)nn1)N
Rotational constants A, B, C (GHz): 3.2922, 1.50845, 1.04127
Dipole moment mu (Debye): 5.568
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1072.0627
Zero-point vibrational energy (Hartree): 0.10136
Internal energy at 0 K (Hartree): -466.164753
Internal energy at 298.15 K (Hartree): -466.156658
Enthalpy at 298.15 K (Hartree): -466.155714
Free energy at 298.15 K (Hartree): -466.197504
Heat capacity at 298.15 K (cal/mol K): 29.362
Atomization energy at 0 K (kcal/mol): -1342.359722692
Atomization energy at 298.15 K (kcal/mol): -1349.72165828
Atomization enthalpy at 298.15 K (kcal/mol): -1357.425586273
Atomization free energy at 298.15 K (kcal/mol): -1245.543241609