Molecule SMILES: CCc1c([nH]c(=O)o1)N
Rotational constants A, B, C (GHz): 2.28563, 1.40963, 0.91872
Dipole moment mu (Debye): 5.5625
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1257.717
Zero-point vibrational energy (Hartree): 0.13623
Internal energy at 0 K (Hartree): -455.204664
Internal energy at 298.15 K (Hartree): -455.195593
Enthalpy at 298.15 K (Hartree): -455.194648
Free energy at 298.15 K (Hartree): -455.23869
Heat capacity at 298.15 K (cal/mol K): 33.064
Atomization energy at 0 K (kcal/mol): -1676.54089566
Atomization energy at 298.15 K (kcal/mol): -1685.957295714
Atomization enthalpy at 298.15 K (kcal/mol): -1695.439584213
Atomization free energy at 298.15 K (kcal/mol): -1561.1363429791