Molecule SMILES: CC(C)(C)C(C)(C)C#N
Rotational constants A, B, C (GHz): 1.95228, 1.41917, 1.27105
Dipole moment mu (Debye): 3.8885
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.3069
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.3511
Electronic spatial extent r2 (Bohr^2): 1220.5912
Zero-point vibrational energy (Hartree): 0.214162
Internal energy at 0 K (Hartree): -368.445119
Internal energy at 298.15 K (Hartree): -368.433852
Enthalpy at 298.15 K (Hartree): -368.432908
Free energy at 298.15 K (Hartree): -368.480566
Heat capacity at 298.15 K (cal/mol K): 42.718
Atomization energy at 0 K (kcal/mol): -2248.356589383
Atomization energy at 298.15 K (kcal/mol): -2262.6167314081
Atomization enthalpy at 298.15 K (kcal/mol): -2276.250619451
Atomization free energy at 298.15 K (kcal/mol): -2087.8655150521