Molecule SMILES: CN=CN(C)C(=N)C=O
Rotational constants A, B, C (GHz): 4.26632, 0.82089, 0.69565
Dipole moment mu (Debye): 2.0665
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1482
Electronic spatial extent r2 (Bohr^2): 1584.1436
Zero-point vibrational energy (Hartree): 0.145769
Internal energy at 0 K (Hartree): -435.271405
Internal energy at 298.15 K (Hartree): -435.261304
Enthalpy at 298.15 K (Hartree): -435.26036
Free energy at 298.15 K (Hartree): -435.307705
Heat capacity at 298.15 K (cal/mol K): 34.612
Atomization energy at 0 K (kcal/mol): -1706.150535334
Atomization energy at 298.15 K (kcal/mol): -1715.809153862
Atomization enthalpy at 298.15 K (kcal/mol): -1725.885065875
Atomization free energy at 298.15 K (kcal/mol): -1585.435373986