Molecule SMILES: Cc1cnoc(=O)c1N
Rotational constants A, B, C (GHz): 2.37344, 1.86151, 1.05037
Dipole moment mu (Debye): 5.9594
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1071.5846
Zero-point vibrational energy (Hartree): 0.11234
Internal energy at 0 K (Hartree): -453.968602
Internal energy at 298.15 K (Hartree): -453.960307
Enthalpy at 298.15 K (Hartree): -453.959363
Free energy at 298.15 K (Hartree): -454.001433
Heat capacity at 298.15 K (cal/mol K): 30.671
Atomization energy at 0 K (kcal/mol): -1528.752486016
Atomization energy at 298.15 K (kcal/mol): -1536.878727566
Atomization enthalpy at 298.15 K (kcal/mol): -1545.175651564
Atomization free energy at 298.15 K (kcal/mol): -1425.969021852