Molecule SMILES: Cc1nc([nH]c(=O)n1)N
Rotational constants A, B, C (GHz): 1.99704, 1.95775, 0.99504
Dipole moment mu (Debye): 6.3231
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1126.5738
Zero-point vibrational energy (Hartree): 0.114169
Internal energy at 0 K (Hartree): -450.221433
Internal energy at 298.15 K (Hartree): -450.213219
Enthalpy at 298.15 K (Hartree): -450.212275
Free energy at 298.15 K (Hartree): -450.254353
Heat capacity at 298.15 K (cal/mol K): 30.322
Atomization energy at 0 K (kcal/mol): -1526.531104156
Atomization energy at 298.15 K (kcal/mol): -1534.707546426
Atomization enthalpy at 298.15 K (kcal/mol): -1543.004470424
Atomization free energy at 298.15 K (kcal/mol): -1423.443298127