Molecule SMILES: NC(C#N)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.12802, 1.1916, 1.0136
Dipole moment mu (Debye): 4.3166
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1203.4026
Zero-point vibrational energy (Hartree): 0.149657
Internal energy at 0 K (Hartree): -398.042611
Internal energy at 298.15 K (Hartree): -398.03444
Enthalpy at 298.15 K (Hartree): -398.033496
Free energy at 298.15 K (Hartree): -398.076114
Heat capacity at 298.15 K (cal/mol K): 30.779
Atomization energy at 0 K (kcal/mol): -1699.256093951
Atomization energy at 298.15 K (kcal/mol): -1710.1264323581
Atomization enthalpy at 298.15 K (kcal/mol): -1720.202344371
Atomization free energy at 298.15 K (kcal/mol): -1577.041813602