Molecule SMILES: c1c(nnc(n1)C=O)N
Rotational constants A, B, C (GHz): 5.41366, 1.07693, 0.8985
Dipole moment mu (Debye): 6.9393
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0769
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1189.928
Zero-point vibrational energy (Hartree): 0.089627
Internal energy at 0 K (Hartree): -448.94482
Internal energy at 298.15 K (Hartree): -448.937224
Enthalpy at 298.15 K (Hartree): -448.936279
Free energy at 298.15 K (Hartree): -448.977145
Heat capacity at 298.15 K (cal/mol K): 27.664
Atomization energy at 0 K (kcal/mol): -1353.296577053
Atomization energy at 298.15 K (kcal/mol): -1360.083714397
Atomization enthalpy at 298.15 K (kcal/mol): -1367.194018876
Atomization free energy at 298.15 K (kcal/mol): -1263.206364941