Molecule SMILES: NC1=COC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.29363, 1.88056, 1.03728
Dipole moment mu (Debye): 6.435
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1058.5985
Zero-point vibrational energy (Hartree): 0.101371
Internal energy at 0 K (Hartree): -470.030844
Internal energy at 298.15 K (Hartree): -470.022874
Enthalpy at 298.15 K (Hartree): -470.02193
Free energy at 298.15 K (Hartree): -470.063456
Heat capacity at 298.15 K (cal/mol K): 29.443
Atomization energy at 0 K (kcal/mol): -1419.20572985
Atomization energy at 298.15 K (kcal/mol): -1426.646731572
Atomization enthalpy at 298.15 K (kcal/mol): -1434.350659565
Atomization free energy at 298.15 K (kcal/mol): -1322.662215182