Molecule SMILES: Cc1cc(nn1C=O)N
Rotational constants A, B, C (GHz): 2.43848, 1.47904, 0.92686
Dipole moment mu (Debye): 5.0473
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1208.5923
Zero-point vibrational energy (Hartree): 0.125185
Internal energy at 0 K (Hartree): -434.112487
Internal energy at 298.15 K (Hartree): -434.104088
Enthalpy at 298.15 K (Hartree): -434.103144
Free energy at 298.15 K (Hartree): -434.145353
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -1606.770679986
Atomization energy at 298.15 K (kcal/mol): -1615.720213344
Atomization enthalpy at 298.15 K (kcal/mol): -1624.610133347
Atomization free energy at 298.15 K (kcal/mol): -1497.2716145041