Molecule SMILES: CC(C#N)C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.51025, 1.24596, 1.04801
Dipole moment mu (Debye): 0.4671
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.3248
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1211.9023
Zero-point vibrational energy (Hartree): 0.157192
Internal energy at 0 K (Hartree): -382.112681
Internal energy at 298.15 K (Hartree): -382.102429
Enthalpy at 298.15 K (Hartree): -382.101485
Free energy at 298.15 K (Hartree): -382.14744
Heat capacity at 298.15 K (cal/mol K): 37.099
Atomization energy at 0 K (kcal/mol): -1891.829820925
Atomization energy at 298.15 K (kcal/mol): -1902.283493356
Atomization enthalpy at 298.15 K (kcal/mol): -1912.952401374
Atomization free energy at 298.15 K (kcal/mol): -1764.0263179131