Molecule SMILES: NCC1(C#N)C2CN1C2
Rotational constants A, B, C (GHz): 2.29891, 1.78591, 1.21386
Dipole moment mu (Debye): 5.1436
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1054.6188
Zero-point vibrational energy (Hartree): 0.149308
Internal energy at 0 K (Hartree): -398.040814
Internal energy at 298.15 K (Hartree): -398.032638
Enthalpy at 298.15 K (Hartree): -398.031694
Free energy at 298.15 K (Hartree): -398.073567
Heat capacity at 298.15 K (cal/mol K): 31.322
Atomization energy at 0 K (kcal/mol): -1698.128460278
Atomization energy at 298.15 K (kcal/mol): -1708.9956611401
Atomization enthalpy at 298.15 K (kcal/mol): -1719.071573153
Atomization free energy at 298.15 K (kcal/mol): -1575.443548179