Molecule SMILES: CN=c1[nH]nnc(=O)o1
Rotational constants A, B, C (GHz): 3.15018, 1.41221, 0.98099
Dipole moment mu (Debye): 3.9815
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1113.7802
Zero-point vibrational energy (Hartree): 0.088587
Internal energy at 0 K (Hartree): -486.050775
Internal energy at 298.15 K (Hartree): -486.04272
Enthalpy at 298.15 K (Hartree): -486.041776
Free energy at 298.15 K (Hartree): -486.0847
Heat capacity at 298.15 K (cal/mol K): 27.628
Atomization energy at 0 K (kcal/mol): -1283.108440385
Atomization energy at 298.15 K (kcal/mol): -1289.606923589
Atomization enthalpy at 298.15 K (kcal/mol): -1296.717855577
Atomization free energy at 298.15 K (kcal/mol): -1193.766219001