Molecule SMILES: CC(=O)c1cc(no1)N
Rotational constants A, B, C (GHz): 4.44874, 1.04828, 0.85361
Dipole moment mu (Debye): 2.0895
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1286.8257
Zero-point vibrational energy (Hartree): 0.111987
Internal energy at 0 K (Hartree): -453.963661
Internal energy at 298.15 K (Hartree): -453.955188
Enthalpy at 298.15 K (Hartree): -453.954243
Free energy at 298.15 K (Hartree): -453.997173
Heat capacity at 298.15 K (cal/mol K): 30.675
Atomization energy at 0 K (kcal/mol): -1525.6519640471
Atomization energy at 298.15 K (kcal/mol): -1533.666508995
Atomization enthalpy at 298.15 K (kcal/mol): -1541.962805484
Atomization free energy at 298.15 K (kcal/mol): -1423.2958335121