Molecule SMILES: CC(=O)c1cc(n[nH]1)N
Rotational constants A, B, C (GHz): 4.37805, 1.03142, 0.84
Dipole moment mu (Debye): 2.2844
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1315.9936
Zero-point vibrational energy (Hartree): 0.12503
Internal energy at 0 K (Hartree): -434.111018
Internal energy at 298.15 K (Hartree): -434.102306
Enthalpy at 298.15 K (Hartree): -434.101361
Free energy at 298.15 K (Hartree): -434.144587
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1605.8488692651
Atomization energy at 298.15 K (kcal/mol): -1614.601992306
Atomization enthalpy at 298.15 K (kcal/mol): -1623.4912848
Atomization free energy at 298.15 K (kcal/mol): -1496.7909426101