Molecule SMILES: CCNC(CN)C#N
Rotational constants A, B, C (GHz): 2.13594, 1.49021, 0.92823
Dipole moment mu (Debye): 4.6825
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1270.2382
Zero-point vibrational energy (Hartree): 0.165657
Internal energy at 0 K (Hartree): -361.241279
Internal energy at 298.15 K (Hartree): -361.231654
Enthalpy at 298.15 K (Hartree): -361.23071
Free energy at 298.15 K (Hartree): -361.276021
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1727.427482997
Atomization energy at 298.15 K (kcal/mol): -1738.273348553
Atomization enthalpy at 298.15 K (kcal/mol): -1748.94288408
Atomization free energy at 298.15 K (kcal/mol): -1601.746842932