Molecule SMILES: CCC(C)(C)C(C)C#N
Rotational constants A, B, C (GHz): 2.57397, 1.08805, 0.94113
Dipole moment mu (Debye): 4.012
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.3079
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.3449
Electronic spatial extent r2 (Bohr^2): 1397.4371
Zero-point vibrational energy (Hartree): 0.214996
Internal energy at 0 K (Hartree): -368.445408
Internal energy at 298.15 K (Hartree): -368.434162
Enthalpy at 298.15 K (Hartree): -368.433218
Free energy at 298.15 K (Hartree): -368.481296
Heat capacity at 298.15 K (cal/mol K): 41.647
Atomization energy at 0 K (kcal/mol): -2248.537939484
Atomization energy at 298.15 K (kcal/mol): -2262.8112591981
Atomization enthalpy at 298.15 K (kcal/mol): -2276.445147241
Atomization free energy at 298.15 K (kcal/mol): -2088.3235966221