Molecule SMILES: C(=N)NC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.90669, 1.31937, 1.03978
Dipole moment mu (Debye): 1.5932
Isotropic polarizability alpha (Bohr^3): 59.16
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1044.6651
Zero-point vibrational energy (Hartree): 0.096141
Internal energy at 0 K (Hartree): -431.982254
Internal energy at 298.15 K (Hartree): -431.97427
Enthalpy at 298.15 K (Hartree): -431.973326
Free energy at 298.15 K (Hartree): -432.015104
Heat capacity at 298.15 K (cal/mol K): 27.864
Atomization energy at 0 K (kcal/mol): -1292.563118488
Atomization energy at 298.15 K (kcal/mol): -1299.106154831
Atomization enthalpy at 298.15 K (kcal/mol): -1306.217714328
Atomization free energy at 298.15 K (kcal/mol): -1205.296069367