Molecule SMILES: CCCCC(C)(C)C#N
Rotational constants A, B, C (GHz): 3.13515, 0.7066, 0.66982
Dipole moment mu (Debye): 4.1343
Isotropic polarizability alpha (Bohr^3): 90.4
HOMO energy (Hartree): -0.3073
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.3519
Electronic spatial extent r2 (Bohr^2): 1831.7675
Zero-point vibrational energy (Hartree): 0.215359
Internal energy at 0 K (Hartree): -368.44821
Internal energy at 298.15 K (Hartree): -368.436861
Enthalpy at 298.15 K (Hartree): -368.435917
Free energy at 298.15 K (Hartree): -368.484938
Heat capacity at 298.15 K (cal/mol K): 41.035
Atomization energy at 0 K (kcal/mol): -2250.2962197021
Atomization energy at 298.15 K (kcal/mol): -2264.5049059891
Atomization enthalpy at 298.15 K (kcal/mol): -2278.138794032
Atomization free energy at 298.15 K (kcal/mol): -2090.6089844001