Molecule SMILES: CCCCCC(C)C#N
Rotational constants A, B, C (GHz): 4.51129, 0.50914, 0.47263
Dipole moment mu (Debye): 4.2356
Isotropic polarizability alpha (Bohr^3): 91.35
HOMO energy (Hartree): -0.3083
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.3479
Electronic spatial extent r2 (Bohr^2): 2360.1478
Zero-point vibrational energy (Hartree): 0.216046
Internal energy at 0 K (Hartree): -368.448638
Internal energy at 298.15 K (Hartree): -368.437306
Enthalpy at 298.15 K (Hartree): -368.436361
Free energy at 298.15 K (Hartree): -368.486284
Heat capacity at 298.15 K (cal/mol K): 39.938
Atomization energy at 0 K (kcal/mol): -2250.5647935541
Atomization energy at 298.15 K (kcal/mol): -2264.7841474941
Atomization enthalpy at 298.15 K (kcal/mol): -2278.417408028
Atomization free energy at 298.15 K (kcal/mol): -2091.4536115141