Molecule SMILES: c1c(c(n[nH]1)CC=O)N
Rotational constants A, B, C (GHz): 2.99926, 1.34685, 1.02048
Dipole moment mu (Debye): 2.364
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1132.0561
Zero-point vibrational energy (Hartree): 0.125614
Internal energy at 0 K (Hartree): -434.092068
Internal energy at 298.15 K (Hartree): -434.083662
Enthalpy at 298.15 K (Hartree): -434.082717
Free energy at 298.15 K (Hartree): -434.125298
Heat capacity at 298.15 K (cal/mol K): 30.926
Atomization energy at 0 K (kcal/mol): -1593.957573715
Atomization energy at 298.15 K (kcal/mol): -1602.90271451
Atomization enthalpy at 298.15 K (kcal/mol): -1611.792007004
Atomization free energy at 298.15 K (kcal/mol): -1484.686921509