Molecule SMILES: CCCC(C)(CC)C#N
Rotational constants A, B, C (GHz): 2.42139, 0.94927, 0.83965
Dipole moment mu (Debye): 3.8102
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.3073
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.3511
Electronic spatial extent r2 (Bohr^2): 1571.529
Zero-point vibrational energy (Hartree): 0.215266
Internal energy at 0 K (Hartree): -368.448656
Internal energy at 298.15 K (Hartree): -368.437242
Enthalpy at 298.15 K (Hartree): -368.436298
Free energy at 298.15 K (Hartree): -368.48529
Heat capacity at 298.15 K (cal/mol K): 41.131
Atomization energy at 0 K (kcal/mol): -2250.5760887161
Atomization energy at 298.15 K (kcal/mol): -2264.7439869181
Atomization enthalpy at 298.15 K (kcal/mol): -2278.377874961
Atomization free energy at 298.15 K (kcal/mol): -2090.8298675681