Molecule SMILES: CCc1c([nH]c(=O)[nH]1)N
Rotational constants A, B, C (GHz): 2.35628, 1.3288, 0.89733
Dipole moment mu (Debye): 4.9297
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1294.7417
Zero-point vibrational energy (Hartree): 0.148464
Internal energy at 0 K (Hartree): -435.329602
Internal energy at 298.15 K (Hartree): -435.320098
Enthalpy at 298.15 K (Hartree): -435.319154
Free energy at 298.15 K (Hartree): -435.36403
Heat capacity at 298.15 K (cal/mol K): 34.683
Atomization energy at 0 K (kcal/mol): -1742.6696766071
Atomization energy at 298.15 K (kcal/mol): -1752.702918008
Atomization enthalpy at 298.15 K (kcal/mol): -1762.7788300211
Atomization free energy at 298.15 K (kcal/mol): -1620.7798184111