Molecule SMILES: Cc1ccc(=O)ccn1
Rotational constants A, B, C (GHz): 3.55665, 1.26027, 0.93592
Dipole moment mu (Debye): 3.4064
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1572
Electronic spatial extent r2 (Bohr^2): 1203.6796
Zero-point vibrational energy (Hartree): 0.125168
Internal energy at 0 K (Hartree): -400.790474
Internal energy at 298.15 K (Hartree): -400.78252
Enthalpy at 298.15 K (Hartree): -400.781576
Free energy at 298.15 K (Hartree): -400.823814
Heat capacity at 298.15 K (cal/mol K): 29.315
Atomization energy at 0 K (kcal/mol): -1702.2555869711
Atomization energy at 298.15 K (kcal/mol): -1711.485616852
Atomization enthalpy at 298.15 K (kcal/mol): -1720.375536855
Atomization free energy at 298.15 K (kcal/mol): -1593.6701745931