Molecule SMILES: c1ncn(n1)C(=O)N
Rotational constants A, B, C (GHz): 5.29682, 1.76635, 1.32463
Dipole moment mu (Debye): 2.8587
Isotropic polarizability alpha (Bohr^3): 56.46
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 833.7777
Zero-point vibrational energy (Hartree): 0.086565
Internal energy at 0 K (Hartree): -410.904105
Internal energy at 298.15 K (Hartree): -410.897503
Enthalpy at 298.15 K (Hartree): -410.896559
Free energy at 298.15 K (Hartree): -410.93518
Heat capacity at 298.15 K (cal/mol K): 23.597
Atomization energy at 0 K (kcal/mol): -1231.595599066
Atomization energy at 298.15 K (kcal/mol): -1238.117300103
Atomization enthalpy at 298.15 K (kcal/mol): -1244.635863595
Atomization free energy at 298.15 K (kcal/mol): -1149.848119109