Molecule SMILES: CC(C)(CCC#N)C#N
Rotational constants A, B, C (GHz): 3.0129, 0.8151, 0.75239
Dipole moment mu (Debye): 4.6699
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.3247
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.3408
Electronic spatial extent r2 (Bohr^2): 1543.3386
Zero-point vibrational energy (Hartree): 0.157656
Internal energy at 0 K (Hartree): -382.110497
Internal energy at 298.15 K (Hartree): -382.100274
Enthalpy at 298.15 K (Hartree): -382.099329
Free energy at 298.15 K (Hartree): -382.146069
Heat capacity at 298.15 K (cal/mol K): 36.408
Atomization energy at 0 K (kcal/mol): -1890.4593412691
Atomization energy at 298.15 K (kcal/mol): -1900.9312114611
Atomization enthalpy at 298.15 K (kcal/mol): -1911.59949197
Atomization free energy at 298.15 K (kcal/mol): -1763.1660030741