Molecule SMILES: CN1C2C(O)C2NC1=O
Rotational constants A, B, C (GHz): 2.53043, 1.66174, 1.36232
Dipole moment mu (Debye): 3.5492
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 995.8938
Zero-point vibrational energy (Hartree): 0.136807
Internal energy at 0 K (Hartree): -455.163694
Internal energy at 298.15 K (Hartree): -455.155358
Enthalpy at 298.15 K (Hartree): -455.154414
Free energy at 298.15 K (Hartree): -455.196627
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1650.8318519301
Atomization energy at 298.15 K (kcal/mol): -1660.709471099
Atomization enthalpy at 298.15 K (kcal/mol): -1670.192387107
Atomization free energy at 298.15 K (kcal/mol): -1534.741431912