Molecule SMILES: Cc1ccc([nH]c1=O)N
Rotational constants A, B, C (GHz): 3.16107, 1.3566, 0.95589
Dipole moment mu (Debye): 4.9872
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1196.62
Zero-point vibrational energy (Hartree): 0.137716
Internal energy at 0 K (Hartree): -418.093019
Internal energy at 298.15 K (Hartree): -418.084614
Enthalpy at 298.15 K (Hartree): -418.083669
Free energy at 298.15 K (Hartree): -418.125712
Heat capacity at 298.15 K (cal/mol K): 32.194
Atomization energy at 0 K (kcal/mol): -1743.1585061181
Atomization energy at 298.15 K (kcal/mol): -1752.993454675
Atomization enthalpy at 298.15 K (kcal/mol): -1762.475743174
Atomization free energy at 298.15 K (kcal/mol): -1627.1735076121