Molecule SMILES: Cc1c(cn[nH]1)C(=O)N
Rotational constants A, B, C (GHz): 2.69682, 1.49974, 0.9735
Dipole moment mu (Debye): 1.5784
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1149.8901
Zero-point vibrational energy (Hartree): 0.126037
Internal energy at 0 K (Hartree): -434.135056
Internal energy at 298.15 K (Hartree): -434.126396
Enthalpy at 298.15 K (Hartree): -434.125452
Free energy at 298.15 K (Hartree): -434.169482
Heat capacity at 298.15 K (cal/mol K): 31.2
Atomization energy at 0 K (kcal/mol): -1620.932930607
Atomization energy at 298.15 K (kcal/mol): -1629.718684116
Atomization enthalpy at 298.15 K (kcal/mol): -1638.608604119
Atomization free energy at 298.15 K (kcal/mol): -1512.4127791651