Molecule SMILES: CC(CC(C)C#N)C#N
Rotational constants A, B, C (GHz): 2.57887, 0.89753, 0.82181
Dipole moment mu (Debye): 4.4306
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.3218
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1483.1292
Zero-point vibrational energy (Hartree): 0.158125
Internal energy at 0 K (Hartree): -382.113028
Internal energy at 298.15 K (Hartree): -382.102816
Enthalpy at 298.15 K (Hartree): -382.101871
Free energy at 298.15 K (Hartree): -382.148895
Heat capacity at 298.15 K (cal/mol K): 35.908
Atomization energy at 0 K (kcal/mol): -1892.047566548
Atomization energy at 298.15 K (kcal/mol): -1902.5263393391
Atomization enthalpy at 298.15 K (kcal/mol): -1913.194619848
Atomization free energy at 298.15 K (kcal/mol): -1764.9393435081