Molecule SMILES: CNC(=N)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.9753, 1.0637, 0.86324
Dipole moment mu (Debye): 4.5123
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1327.5302
Zero-point vibrational energy (Hartree): 0.122733
Internal energy at 0 K (Hartree): -471.240953
Internal energy at 298.15 K (Hartree): -471.231292
Enthalpy at 298.15 K (Hartree): -471.230348
Free energy at 298.15 K (Hartree): -471.27617
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -1550.708398417
Atomization energy at 298.15 K (kcal/mol): -1558.865387908
Atomization enthalpy at 298.15 K (kcal/mol): -1567.755307911
Atomization free energy at 298.15 K (kcal/mol): -1442.428582922