Molecule SMILES: CC(=O)c1c(cc[nH]1)N
Rotational constants A, B, C (GHz): 2.65435, 1.55876, 0.98906
Dipole moment mu (Debye): 3.5497
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1156.0025
Zero-point vibrational energy (Hartree): 0.136672
Internal energy at 0 K (Hartree): -418.07671
Internal energy at 298.15 K (Hartree): -418.06795
Enthalpy at 298.15 K (Hartree): -418.067005
Free energy at 298.15 K (Hartree): -418.110047
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -1732.924461837
Atomization energy at 298.15 K (kcal/mol): -1742.536644699
Atomization enthalpy at 298.15 K (kcal/mol): -1752.018933198
Atomization free energy at 298.15 K (kcal/mol): -1617.3435791271