Molecule SMILES: C1C(=O)N(C(=N1)N)C=O
Rotational constants A, B, C (GHz): 2.35377, 1.81357, 1.03346
Dipole moment mu (Debye): 4.661
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1061.4883
Zero-point vibrational energy (Hartree): 0.101675
Internal energy at 0 K (Hartree): -470.07164
Internal energy at 298.15 K (Hartree): -470.06373
Enthalpy at 298.15 K (Hartree): -470.062786
Free energy at 298.15 K (Hartree): -470.104324
Heat capacity at 298.15 K (cal/mol K): 28.813
Atomization energy at 0 K (kcal/mol): -1444.805587014
Atomization energy at 298.15 K (kcal/mol): -1452.284239276
Atomization enthalpy at 298.15 K (kcal/mol): -1459.988167269
Atomization free energy at 298.15 K (kcal/mol): -1348.307252994