Molecule SMILES: Cn1c(=O)[nH]c(n1)N
Rotational constants A, B, C (GHz): 3.97938, 1.8409, 1.27184
Dipole moment mu (Debye): 3.7177
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 903.3857
Zero-point vibrational energy (Hartree): 0.109025
Internal energy at 0 K (Hartree): -412.086545
Internal energy at 298.15 K (Hartree): -412.078888
Enthalpy at 298.15 K (Hartree): -412.077944
Free energy at 298.15 K (Hartree): -412.118412
Heat capacity at 298.15 K (cal/mol K): 27.638
Atomization energy at 0 K (kcal/mol): -1345.735721112
Atomization energy at 298.15 K (kcal/mol): -1353.372505642
Atomization enthalpy at 298.15 K (kcal/mol): -1361.077061144
Atomization free energy at 298.15 K (kcal/mol): -1251.114266511