Molecule SMILES: c1nc(n(n1)C=O)N
Rotational constants A, B, C (GHz): 3.69078, 2.06805, 1.32788
Dipole moment mu (Debye): 4.5387
Isotropic polarizability alpha (Bohr^3): 58.77
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 832.6834
Zero-point vibrational energy (Hartree): 0.08591
Internal energy at 0 K (Hartree): -410.876808
Internal energy at 298.15 K (Hartree): -410.870104
Enthalpy at 298.15 K (Hartree): -410.86916
Free energy at 298.15 K (Hartree): -410.907804
Heat capacity at 298.15 K (cal/mol K): 24.081
Atomization energy at 0 K (kcal/mol): -1214.466485893
Atomization energy at 298.15 K (kcal/mol): -1220.924181012
Atomization enthalpy at 298.15 K (kcal/mol): -1227.442744504
Atomization free energy at 298.15 K (kcal/mol): -1132.669432725