Molecule SMILES: CC(C)CCCCC#N
Rotational constants A, B, C (GHz): 5.50394, 0.4672, 0.44521
Dipole moment mu (Debye): 4.2926
Isotropic polarizability alpha (Bohr^3): 91.43
HOMO energy (Hartree): -0.3098
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.348
Electronic spatial extent r2 (Bohr^2): 2458.7796
Zero-point vibrational energy (Hartree): 0.215743
Internal energy at 0 K (Hartree): -368.449021
Internal energy at 298.15 K (Hartree): -368.437715
Enthalpy at 298.15 K (Hartree): -368.436771
Free energy at 298.15 K (Hartree): -368.486806
Heat capacity at 298.15 K (cal/mol K): 39.954
Atomization energy at 0 K (kcal/mol): -2250.8051295011
Atomization energy at 298.15 K (kcal/mol): -2265.0407986751
Atomization enthalpy at 298.15 K (kcal/mol): -2278.674686718
Atomization free energy at 298.15 K (kcal/mol): -2091.7811712121