Molecule SMILES: CCCC(CC)C#N
Rotational constants A, B, C (GHz): 3.27571, 1.06378, 0.85126
Dipole moment mu (Debye): 3.826
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.3106
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.3461
Electronic spatial extent r2 (Bohr^2): 1420.4409
Zero-point vibrational energy (Hartree): 0.187563
Internal energy at 0 K (Hartree): -329.161984
Internal energy at 298.15 K (Hartree): -329.151995
Enthalpy at 298.15 K (Hartree): -329.151051
Free energy at 298.15 K (Hartree): -329.19718
Heat capacity at 298.15 K (cal/mol K): 35.122
Atomization energy at 0 K (kcal/mol): -1974.8774995301
Atomization energy at 298.15 K (kcal/mol): -1987.2733123161
Atomization enthalpy at 298.15 K (kcal/mol): -1999.128839853
Atomization free energy at 298.15 K (kcal/mol): -1836.7270006171