Molecule SMILES: NCC1(CN=CO1)C#N
Rotational constants A, B, C (GHz): 2.35071, 1.53138, 1.21193
Dipole moment mu (Debye): 4.384
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1064.7263
Zero-point vibrational energy (Hartree): 0.125333
Internal energy at 0 K (Hartree): -434.078146
Internal energy at 298.15 K (Hartree): -434.069667
Enthalpy at 298.15 K (Hartree): -434.068723
Free energy at 298.15 K (Hartree): -434.111627
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1585.221393417
Atomization energy at 298.15 K (kcal/mol): -1594.120726055
Atomization enthalpy at 298.15 K (kcal/mol): -1603.010646058
Atomization free energy at 298.15 K (kcal/mol): -1476.10824597