Molecule SMILES: CC(C)CC(C)CC#N
Rotational constants A, B, C (GHz): 3.69857, 0.66391, 0.6509
Dipole moment mu (Debye): 4.142
Isotropic polarizability alpha (Bohr^3): 90.32
HOMO energy (Hartree): -0.3102
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.3455
Electronic spatial extent r2 (Bohr^2): 1848.2595
Zero-point vibrational energy (Hartree): 0.215473
Internal energy at 0 K (Hartree): -368.448932
Internal energy at 298.15 K (Hartree): -368.43774
Enthalpy at 298.15 K (Hartree): -368.436796
Free energy at 298.15 K (Hartree): -368.485752
Heat capacity at 298.15 K (cal/mol K): 40.524
Atomization energy at 0 K (kcal/mol): -2250.7492812001
Atomization energy at 298.15 K (kcal/mol): -2265.0564864001
Atomization enthalpy at 298.15 K (kcal/mol): -2278.690374443
Atomization free energy at 298.15 K (kcal/mol): -2091.1197767261