Molecule SMILES: CN1C2CC=C(C#N)C12
Rotational constants A, B, C (GHz): 2.98319, 1.33581, 1.15
Dipole moment mu (Debye): 4.4241
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1103.2104
Zero-point vibrational energy (Hartree): 0.136935
Internal energy at 0 K (Hartree): -380.866318
Internal energy at 298.15 K (Hartree): -380.85844
Enthalpy at 298.15 K (Hartree): -380.857495
Free energy at 298.15 K (Hartree): -380.898684
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1737.577441072
Atomization energy at 298.15 K (kcal/mol): -1747.743714381
Atomization enthalpy at 298.15 K (kcal/mol): -1757.22600288
Atomization free energy at 298.15 K (kcal/mol): -1621.643270795