Molecule SMILES: CN(C)C(=N)C(O)C#N
Rotational constants A, B, C (GHz): 2.95189, 1.11455, 0.88991
Dipole moment mu (Debye): 4.181
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1314.1946
Zero-point vibrational energy (Hartree): 0.146021
Internal energy at 0 K (Hartree): -435.262098
Internal energy at 298.15 K (Hartree): -435.251673
Enthalpy at 298.15 K (Hartree): -435.250729
Free energy at 298.15 K (Hartree): -435.298147
Heat capacity at 298.15 K (cal/mol K): 35.979
Atomization energy at 0 K (kcal/mol): -1700.310309071
Atomization energy at 298.15 K (kcal/mol): -1709.765614683
Atomization enthalpy at 298.15 K (kcal/mol): -1719.841526696
Atomization free energy at 298.15 K (kcal/mol): -1579.437642964