Molecule SMILES: N#CC1CCC(O1)C#N
Rotational constants A, B, C (GHz): 4.52286, 1.01731, 0.95523
Dipole moment mu (Debye): 2.4851
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.3111
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1196.6796
Zero-point vibrational energy (Hartree): 0.113715
Internal energy at 0 K (Hartree): -416.832761
Internal energy at 298.15 K (Hartree): -416.82473
Enthalpy at 298.15 K (Hartree): -416.823786
Free energy at 298.15 K (Hartree): -416.866291
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1580.18688871
Atomization energy at 298.15 K (kcal/mol): -1588.479420145
Atomization enthalpy at 298.15 K (kcal/mol): -1596.776344143
Atomization free energy at 298.15 K (kcal/mol): -1478.098077009