Molecule SMILES: Cc1nc(no1)C(=O)C
Rotational constants A, B, C (GHz): 4.16763, 1.09431, 0.8761
Dipole moment mu (Debye): 4.6084
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1274.0585
Zero-point vibrational energy (Hartree): 0.110783
Internal energy at 0 K (Hartree): -453.974525
Internal energy at 298.15 K (Hartree): -453.965789
Enthalpy at 298.15 K (Hartree): -453.964845
Free energy at 298.15 K (Hartree): -454.009148
Heat capacity at 298.15 K (cal/mol K): 29.913
Atomization energy at 0 K (kcal/mol): -1532.4692218231
Atomization energy at 298.15 K (kcal/mol): -1540.318731904
Atomization enthalpy at 298.15 K (kcal/mol): -1548.6156559021
Atomization free energy at 298.15 K (kcal/mol): -1430.810253787