Molecule SMILES: c1[nH]c(c(n1)C=O)N
Rotational constants A, B, C (GHz): 3.51619, 1.91028, 1.24056
Dipole moment mu (Debye): 7.6407
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 893.9549
Zero-point vibrational energy (Hartree): 0.097148
Internal energy at 0 K (Hartree): -394.824507
Internal energy at 298.15 K (Hartree): -394.817438
Enthalpy at 298.15 K (Hartree): -394.816494
Free energy at 298.15 K (Hartree): -394.855749
Heat capacity at 298.15 K (cal/mol K): 25.888
Atomization energy at 0 K (kcal/mol): -1330.251309028
Atomization energy at 298.15 K (kcal/mol): -1337.369143615
Atomization enthalpy at 298.15 K (kcal/mol): -1344.480703112
Atomization free energy at 298.15 K (kcal/mol): -1242.231249107