Molecule SMILES: Cc1nn(c(=O)o1)C=O
Rotational constants A, B, C (GHz): 2.73566, 1.46182, 0.95841
Dipole moment mu (Debye): 3.4989
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1135.6053
Zero-point vibrational energy (Hartree): 0.088667
Internal energy at 0 K (Hartree): -489.948295
Internal energy at 298.15 K (Hartree): -489.940509
Enthalpy at 298.15 K (Hartree): -489.939565
Free energy at 298.15 K (Hartree): -489.981024
Heat capacity at 298.15 K (cal/mol K): 27.369
Atomization energy at 0 K (kcal/mol): -1379.676427904
Atomization energy at 298.15 K (kcal/mol): -1386.344338538
Atomization enthalpy at 298.15 K (kcal/mol): -1393.4552705261
Atomization free energy at 298.15 K (kcal/mol): -1289.943895922