Molecule SMILES: Cc1c(n(c(=O)[nH]1)C)C
Rotational constants A, B, C (GHz): 2.35599, 1.61058, 0.97409
Dipole moment mu (Debye): 4.0028
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.179
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1216.6392
Zero-point vibrational energy (Hartree): 0.158835
Internal energy at 0 K (Hartree): -419.285935
Internal energy at 298.15 K (Hartree): -419.276127
Enthalpy at 298.15 K (Hartree): -419.275183
Free energy at 298.15 K (Hartree): -419.320282
Heat capacity at 298.15 K (cal/mol K): 35.161
Atomization energy at 0 K (kcal/mol): -1863.872412448
Atomization energy at 298.15 K (kcal/mol): -1874.604071366
Atomization enthalpy at 298.15 K (kcal/mol): -1885.272979384
Atomization free energy at 298.15 K (kcal/mol): -1735.554352056