Molecule SMILES: c1c(nc([nH]1)C=O)N
Rotational constants A, B, C (GHz): 5.30069, 1.43166, 1.1287
Dipole moment mu (Debye): 5.763
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 974.1576
Zero-point vibrational energy (Hartree): 0.097171
Internal energy at 0 K (Hartree): -394.826315
Internal energy at 298.15 K (Hartree): -394.819313
Enthalpy at 298.15 K (Hartree): -394.818369
Free energy at 298.15 K (Hartree): -394.857462
Heat capacity at 298.15 K (cal/mol K): 25.911
Atomization energy at 0 K (kcal/mol): -1331.3858453
Atomization energy at 298.15 K (kcal/mol): -1338.5457229901
Atomization enthalpy at 298.15 K (kcal/mol): -1345.657282487
Atomization free energy at 298.15 K (kcal/mol): -1243.306172024