Molecule SMILES: CC(C)C(C)(C#N)C#N
Rotational constants A, B, C (GHz): 1.74315, 1.6472, 1.10858
Dipole moment mu (Debye): 4.6663
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.3301
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1193.0918
Zero-point vibrational energy (Hartree): 0.157086
Internal energy at 0 K (Hartree): -382.103616
Internal energy at 298.15 K (Hartree): -382.093311
Enthalpy at 298.15 K (Hartree): -382.092367
Free energy at 298.15 K (Hartree): -382.138464
Heat capacity at 298.15 K (cal/mol K): 37.222
Atomization energy at 0 K (kcal/mol): -1886.1414518401
Atomization energy at 298.15 K (kcal/mol): -1896.5618662941
Atomization enthalpy at 298.15 K (kcal/mol): -1907.230774312
Atomization free energy at 298.15 K (kcal/mol): -1758.3937971291