Molecule SMILES: CC(=O)N(C=N)C=N
Rotational constants A, B, C (GHz): 2.56328, 1.97417, 1.41779
Dipole moment mu (Debye): 4.3223
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 919.532
Zero-point vibrational energy (Hartree): 0.117148
Internal energy at 0 K (Hartree): -396.001656
Internal energy at 298.15 K (Hartree): -395.992915
Enthalpy at 298.15 K (Hartree): -395.991971
Free energy at 298.15 K (Hartree): -396.035767
Heat capacity at 298.15 K (cal/mol K): 29.856
Atomization energy at 0 K (kcal/mol): -1441.0712809551
Atomization energy at 298.15 K (kcal/mol): -1448.917025982
Atomization enthalpy at 298.15 K (kcal/mol): -1457.214577489
Atomization free energy at 298.15 K (kcal/mol): -1341.4805825831