Molecule SMILES: c1c([nH]c(=O)[nH]1)N
Rotational constants A, B, C (GHz): 6.98295, 2.17101, 1.66436
Dipole moment mu (Debye): 4.7064
Isotropic polarizability alpha (Bohr^3): 52.31
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 689.3551
Zero-point vibrational energy (Hartree): 0.092148
Internal energy at 0 K (Hartree): -356.745773
Internal energy at 298.15 K (Hartree): -356.739247
Enthalpy at 298.15 K (Hartree): -356.738303
Free energy at 298.15 K (Hartree): -356.775816
Heat capacity at 298.15 K (cal/mol K): 24.112
Atomization energy at 0 K (kcal/mol): -1184.69306637
Atomization energy at 298.15 K (kcal/mol): -1191.262458091
Atomization enthalpy at 298.15 K (kcal/mol): -1197.781649092
Atomization free energy at 298.15 K (kcal/mol): -1105.047741563