Molecule SMILES: CC(=O)n1ccc(c1)N
Rotational constants A, B, C (GHz): 4.15664, 1.07923, 0.86232
Dipole moment mu (Debye): 2.7805
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1302.9825
Zero-point vibrational energy (Hartree): 0.136595
Internal energy at 0 K (Hartree): -418.069955
Internal energy at 298.15 K (Hartree): -418.061314
Enthalpy at 298.15 K (Hartree): -418.06037
Free energy at 298.15 K (Hartree): -418.103239
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -1728.685638542
Atomization energy at 298.15 K (kcal/mol): -1738.3724949751
Atomization enthalpy at 298.15 K (kcal/mol): -1747.855410983
Atomization free energy at 298.15 K (kcal/mol): -1613.071497855