Molecule SMILES: CCC(C)C(C#N)C#N
Rotational constants A, B, C (GHz): 2.08609, 1.20994, 0.80909
Dipole moment mu (Debye): 4.683
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.3327
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1415.3659
Zero-point vibrational energy (Hartree): 0.157751
Internal energy at 0 K (Hartree): -382.102684
Internal energy at 298.15 K (Hartree): -382.092457
Enthalpy at 298.15 K (Hartree): -382.091512
Free energy at 298.15 K (Hartree): -382.138321
Heat capacity at 298.15 K (cal/mol K): 36.077
Atomization energy at 0 K (kcal/mol): -1885.5566134521
Atomization energy at 298.15 K (kcal/mol): -1896.0259736081
Atomization enthalpy at 298.15 K (kcal/mol): -1906.694254117
Atomization free energy at 298.15 K (kcal/mol): -1758.3040633421