Molecule SMILES: c1cn(nn1)C(=O)N
Rotational constants A, B, C (GHz): 5.28769, 1.7641, 1.32278
Dipole moment mu (Debye): 1.1534
Isotropic polarizability alpha (Bohr^3): 56.96
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 835.586
Zero-point vibrational energy (Hartree): 0.085755
Internal energy at 0 K (Hartree): -410.877814
Internal energy at 298.15 K (Hartree): -410.871173
Enthalpy at 298.15 K (Hartree): -410.870228
Free energy at 298.15 K (Hartree): -410.908923
Heat capacity at 298.15 K (cal/mol K): 23.941
Atomization energy at 0 K (kcal/mol): -1215.097759947
Atomization energy at 298.15 K (kcal/mol): -1221.594988133
Atomization enthalpy at 298.15 K (kcal/mol): -1228.112924116
Atomization free energy at 298.15 K (kcal/mol): -1133.371615296