Molecule SMILES: c1c(nn(n1)C=O)N
Rotational constants A, B, C (GHz): 7.21331, 1.38614, 1.164
Dipole moment mu (Debye): 5.0757
Isotropic polarizability alpha (Bohr^3): 62.22
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 937.4029
Zero-point vibrational energy (Hartree): 0.085671
Internal energy at 0 K (Hartree): -410.856805
Internal energy at 298.15 K (Hartree): -410.850138
Enthalpy at 298.15 K (Hartree): -410.849194
Free energy at 298.15 K (Hartree): -410.887674
Heat capacity at 298.15 K (cal/mol K): 24.209
Atomization energy at 0 K (kcal/mol): -1201.914423366
Atomization energy at 298.15 K (kcal/mol): -1208.395336318
Atomization enthalpy at 298.15 K (kcal/mol): -1214.91389981
Atomization free energy at 298.15 K (kcal/mol): -1120.037676555