Molecule SMILES: c1cc2n(c1)C(=O)NC2
Rotational constants A, B, C (GHz): 3.2687, 1.76517, 1.15449
Dipole moment mu (Debye): 3.3798
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 985.6441
Zero-point vibrational energy (Hartree): 0.116218
Internal energy at 0 K (Hartree): -416.892249
Internal energy at 298.15 K (Hartree): -416.885208
Enthalpy at 298.15 K (Hartree): -416.884264
Free energy at 298.15 K (Hartree): -416.924571
Heat capacity at 298.15 K (cal/mol K): 26.496
Atomization energy at 0 K (kcal/mol): -1617.516144102
Atomization energy at 298.15 K (kcal/mol): -1626.429909447
Atomization enthalpy at 298.15 K (kcal/mol): -1634.726833445
Atomization free energy at 298.15 K (kcal/mol): -1514.6693015291