Molecule SMILES: NC1(CCC1C#N)C#N
Rotational constants A, B, C (GHz): 2.3188, 1.38607, 1.12442
Dipole moment mu (Debye): 3.9995
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1120.9058
Zero-point vibrational energy (Hartree): 0.125183
Internal energy at 0 K (Hartree): -396.940448
Internal energy at 298.15 K (Hartree): -396.931827
Enthalpy at 298.15 K (Hartree): -396.930883
Free energy at 298.15 K (Hartree): -396.973749
Heat capacity at 298.15 K (cal/mol K): 31.741
Atomization energy at 0 K (kcal/mol): -1635.490511898
Atomization energy at 298.15 K (kcal/mol): -1644.3013657671
Atomization enthalpy at 298.15 K (kcal/mol): -1653.19128577
Atomization free energy at 298.15 K (kcal/mol): -1526.520436503