Molecule SMILES: Cc1c(=O)ccccn1
Rotational constants A, B, C (GHz): 2.63781, 1.68992, 1.05975
Dipole moment mu (Debye): 3.0126
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0788
HOMO-LUMO gap (Hartree): 0.1522
Electronic spatial extent r2 (Bohr^2): 1094.3113
Zero-point vibrational energy (Hartree): 0.125019
Internal energy at 0 K (Hartree): -400.790751
Internal energy at 298.15 K (Hartree): -400.782865
Enthalpy at 298.15 K (Hartree): -400.781921
Free energy at 298.15 K (Hartree): -400.823737
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1702.429406964
Atomization energy at 298.15 K (kcal/mol): -1711.7021074571
Atomization enthalpy at 298.15 K (kcal/mol): -1720.59202746
Atomization free energy at 298.15 K (kcal/mol): -1593.6218564