Molecule SMILES: Cc1cc(c(=O)[nH]c1)N
Rotational constants A, B, C (GHz): 3.13254, 1.35166, 0.9505
Dipole moment mu (Debye): 2.9742
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1202.94
Zero-point vibrational energy (Hartree): 0.138127
Internal energy at 0 K (Hartree): -418.092571
Internal energy at 298.15 K (Hartree): -418.084328
Enthalpy at 298.15 K (Hartree): -418.083384
Free energy at 298.15 K (Hartree): -418.125016
Heat capacity at 298.15 K (cal/mol K): 32.046
Atomization energy at 0 K (kcal/mol): -1742.8773820861
Atomization energy at 298.15 K (kcal/mol): -1752.8139871011
Atomization enthalpy at 298.15 K (kcal/mol): -1762.296903109
Atomization free energy at 298.15 K (kcal/mol): -1626.736761348