Molecule SMILES: CN(C=O)C(=N)C=O
Rotational constants A, B, C (GHz): 4.78988, 1.27705, 1.0281
Dipole moment mu (Debye): 2.6624
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0975
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1059.4219
Zero-point vibrational energy (Hartree): 0.105889
Internal energy at 0 K (Hartree): -415.884226
Internal energy at 298.15 K (Hartree): -415.875944
Enthalpy at 298.15 K (Hartree): -415.875
Free energy at 298.15 K (Hartree): -415.917591
Heat capacity at 298.15 K (cal/mol K): 28.207
Atomization energy at 0 K (kcal/mol): -1379.65383758
Atomization energy at 298.15 K (kcal/mol): -1386.899056494
Atomization enthalpy at 298.15 K (kcal/mol): -1394.603611996
Atomization free energy at 298.15 K (kcal/mol): -1286.332581627