Molecule SMILES: Cc1cc([nH]c(=O)c1)N
Rotational constants A, B, C (GHz): 1.95441, 1.76353, 0.93336
Dipole moment mu (Debye): 5.4529
Isotropic polarizability alpha (Bohr^3): 82.0
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1217.6757
Zero-point vibrational energy (Hartree): 0.137443
Internal energy at 0 K (Hartree): -418.093086
Internal energy at 298.15 K (Hartree): -418.084613
Enthalpy at 298.15 K (Hartree): -418.083669
Free energy at 298.15 K (Hartree): -418.126011
Heat capacity at 298.15 K (cal/mol K): 32.403
Atomization energy at 0 K (kcal/mol): -1743.2005492211
Atomization energy at 298.15 K (kcal/mol): -1752.992827166
Atomization enthalpy at 298.15 K (kcal/mol): -1762.475743174
Atomization free energy at 298.15 K (kcal/mol): -1627.3611328031