Molecule SMILES: Cc1c(cn[nH]1)C(=O)C
Rotational constants A, B, C (GHz): 2.6373, 1.49957, 0.96737
Dipole moment mu (Debye): 1.681
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1181.8007
Zero-point vibrational energy (Hartree): 0.136197
Internal energy at 0 K (Hartree): -418.066333
Internal energy at 298.15 K (Hartree): -418.057404
Enthalpy at 298.15 K (Hartree): -418.05646
Free energy at 298.15 K (Hartree): -418.100699
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1726.4128009441
Atomization energy at 298.15 K (kcal/mol): -1735.918934785
Atomization enthalpy at 298.15 K (kcal/mol): -1745.401850793
Atomization free energy at 298.15 K (kcal/mol): -1611.4776249951