Molecule SMILES: C1C(N1)(CC#N)CC#N
Rotational constants A, B, C (GHz): 1.8716, 1.64406, 1.03149
Dipole moment mu (Debye): 7.2109
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1156.9353
Zero-point vibrational energy (Hartree): 0.124074
Internal energy at 0 K (Hartree): -396.925749
Internal energy at 298.15 K (Hartree): -396.916805
Enthalpy at 298.15 K (Hartree): -396.915861
Free energy at 298.15 K (Hartree): -396.960652
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1626.266757107
Atomization energy at 298.15 K (kcal/mol): -1634.8749255691
Atomization enthalpy at 298.15 K (kcal/mol): -1643.764845572
Atomization free energy at 298.15 K (kcal/mol): -1518.30195113