Molecule SMILES: CCCC(C)(C)CC#N
Rotational constants A, B, C (GHz): 3.81079, 0.73517, 0.7233
Dipole moment mu (Debye): 4.0791
Isotropic polarizability alpha (Bohr^3): 89.98
HOMO energy (Hartree): -0.3099
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 1704.7308
Zero-point vibrational energy (Hartree): 0.21501
Internal energy at 0 K (Hartree): -368.448891
Internal energy at 298.15 K (Hartree): -368.437659
Enthalpy at 298.15 K (Hartree): -368.436714
Free energy at 298.15 K (Hartree): -368.48519
Heat capacity at 298.15 K (cal/mol K): 41.048
Atomization energy at 0 K (kcal/mol): -2250.7235533311
Atomization energy at 298.15 K (kcal/mol): -2265.0056581711
Atomization enthalpy at 298.15 K (kcal/mol): -2278.638918705
Atomization free energy at 298.15 K (kcal/mol): -2090.7671166681