Molecule SMILES: NC1CCC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.93012, 1.52944, 1.3183
Dipole moment mu (Debye): 5.7556
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1077.0484
Zero-point vibrational energy (Hartree): 0.124742
Internal energy at 0 K (Hartree): -396.934574
Internal energy at 298.15 K (Hartree): -396.925746
Enthalpy at 298.15 K (Hartree): -396.924801
Free energy at 298.15 K (Hartree): -396.968055
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1631.804524032
Atomization energy at 298.15 K (kcal/mol): -1640.4854835381
Atomization enthalpy at 298.15 K (kcal/mol): -1649.374776032
Atomization free energy at 298.15 K (kcal/mol): -1522.947400257