Molecule SMILES: Cc1c([nH]c(=O)o1)N
Rotational constants A, B, C (GHz): 3.49496, 1.88602, 1.23933
Dipole moment mu (Debye): 5.6601
Isotropic polarizability alpha (Bohr^3): 61.02
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 922.112
Zero-point vibrational energy (Hartree): 0.107639
Internal energy at 0 K (Hartree): -415.916309
Internal energy at 298.15 K (Hartree): -415.908557
Enthalpy at 298.15 K (Hartree): -415.907613
Free energy at 298.15 K (Hartree): -415.948135
Heat capacity at 298.15 K (cal/mol K): 28.233
Atomization energy at 0 K (kcal/mol): -1399.786208827
Atomization energy at 298.15 K (kcal/mol): -1407.364007511
Atomization enthalpy at 298.15 K (kcal/mol): -1415.0685630131
Atomization free energy at 298.15 K (kcal/mol): -1305.499216523