Molecule SMILES: Cc1c([nH]cn1)C(=O)C
Rotational constants A, B, C (GHz): 2.64092, 1.5158, 0.97472
Dipole moment mu (Debye): 4.4153
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1176.8818
Zero-point vibrational energy (Hartree): 0.135941
Internal energy at 0 K (Hartree): -418.082111
Internal energy at 298.15 K (Hartree): -418.073173
Enthalpy at 298.15 K (Hartree): -418.072228
Free energy at 298.15 K (Hartree): -418.116557
Heat capacity at 298.15 K (cal/mol K): 31.832
Atomization energy at 0 K (kcal/mol): -1736.3136379461
Atomization energy at 298.15 K (kcal/mol): -1745.814124206
Atomization enthalpy at 298.15 K (kcal/mol): -1755.296412705
Atomization free energy at 298.15 K (kcal/mol): -1621.428662717