Molecule SMILES: CC1=CC=CC(=O)NC1
Rotational constants A, B, C (GHz): 3.18009, 1.27632, 0.9789
Dipole moment mu (Debye): 4.4316
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1210.8688
Zero-point vibrational energy (Hartree): 0.149264
Internal energy at 0 K (Hartree): -401.999571
Internal energy at 298.15 K (Hartree): -401.99129
Enthalpy at 298.15 K (Hartree): -401.990346
Free energy at 298.15 K (Hartree): -402.032403
Heat capacity at 298.15 K (cal/mol K): 31.596
Atomization energy at 0 K (kcal/mol): -1833.1232164301
Atomization energy at 298.15 K (kcal/mol): -1843.9251563561
Atomization enthalpy at 298.15 K (kcal/mol): -1854.001068369
Atomization free energy at 298.15 K (kcal/mol): -1710.8480677081