Molecule SMILES: CC(=O)c1cc([nH]n1)N
Rotational constants A, B, C (GHz): 4.38134, 1.03476, 0.84271
Dipole moment mu (Debye): 4.9599
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1314.6419
Zero-point vibrational energy (Hartree): 0.12499
Internal energy at 0 K (Hartree): -434.110849
Internal energy at 298.15 K (Hartree): -434.102011
Enthalpy at 298.15 K (Hartree): -434.101066
Free energy at 298.15 K (Hartree): -434.144848
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1605.742820244
Atomization energy at 298.15 K (kcal/mol): -1614.4168771511
Atomization enthalpy at 298.15 K (kcal/mol): -1623.306169645
Atomization free energy at 298.15 K (kcal/mol): -1496.9547224591