Molecule SMILES: CNC(CC#N)CC#N
Rotational constants A, B, C (GHz): 3.20394, 0.88058, 0.7805
Dipole moment mu (Debye): 3.6383
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1451.4989
Zero-point vibrational energy (Hartree): 0.14706
Internal energy at 0 K (Hartree): -398.1461
Internal energy at 298.15 K (Hartree): -398.136066
Enthalpy at 298.15 K (Hartree): -398.135122
Free energy at 298.15 K (Hartree): -398.182131
Heat capacity at 298.15 K (cal/mol K): 34.76
Atomization energy at 0 K (kcal/mol): -1764.196372852
Atomization energy at 298.15 K (kcal/mol): -1773.8976619921
Atomization enthalpy at 298.15 K (kcal/mol): -1783.973574005
Atomization free energy at 298.15 K (kcal/mol): -1643.5684352551