Molecule SMILES: c1c[nH]c(c1N)NC=O
Rotational constants A, B, C (GHz): 3.02725, 1.3387, 0.93279
Dipole moment mu (Debye): 2.6149
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1189.1225
Zero-point vibrational energy (Hartree): 0.126896
Internal energy at 0 K (Hartree): -434.124818
Internal energy at 298.15 K (Hartree): -434.116633
Enthalpy at 298.15 K (Hartree): -434.115689
Free energy at 298.15 K (Hartree): -434.157658
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1614.508493465
Atomization energy at 298.15 K (kcal/mol): -1623.592313749
Atomization enthalpy at 298.15 K (kcal/mol): -1632.482233752
Atomization free energy at 298.15 K (kcal/mol): -1504.993112749