Molecule SMILES: CNC(=N)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.65645, 1.16667, 1.00767
Dipole moment mu (Debye): 3.9984
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1254.9609
Zero-point vibrational energy (Hartree): 0.145535
Internal energy at 0 K (Hartree): -435.281233
Internal energy at 298.15 K (Hartree): -435.270717
Enthalpy at 298.15 K (Hartree): -435.269773
Free energy at 298.15 K (Hartree): -435.316942
Heat capacity at 298.15 K (cal/mol K): 37.188
Atomization energy at 0 K (kcal/mol): -1712.317693786
Atomization energy at 298.15 K (kcal/mol): -1721.715896079
Atomization enthalpy at 298.15 K (kcal/mol): -1731.791808092
Atomization free energy at 298.15 K (kcal/mol): -1591.231674619