Molecule SMILES: CCC1CCCC1C#N
Rotational constants A, B, C (GHz): 2.10984, 1.34584, 0.99231
Dipole moment mu (Debye): 3.9271
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.3056
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1309.8648
Zero-point vibrational energy (Hartree): 0.195767
Internal energy at 0 K (Hartree): -367.255629
Internal energy at 298.15 K (Hartree): -367.246156
Enthalpy at 298.15 K (Hartree): -367.245212
Free energy at 298.15 K (Hartree): -367.290479
Heat capacity at 298.15 K (cal/mol K): 34.867
Atomization energy at 0 K (kcal/mol): -2129.7925288871
Atomization energy at 298.15 K (kcal/mol): -2143.4013165701
Atomization enthalpy at 298.15 K (kcal/mol): -2155.849212603
Atomization free energy at 298.15 K (kcal/mol): -1982.2977934551