Molecule SMILES: CC(C)(C)C(C)(N)C#N
Rotational constants A, B, C (GHz): 1.98591, 1.43265, 1.28016
Dipole moment mu (Debye): 2.8294
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1193.583
Zero-point vibrational energy (Hartree): 0.203421
Internal energy at 0 K (Hartree): -384.49236
Internal energy at 298.15 K (Hartree): -384.481331
Enthalpy at 298.15 K (Hartree): -384.480387
Free energy at 298.15 K (Hartree): -384.527095
Heat capacity at 298.15 K (cal/mol K): 42.191
Atomization energy at 0 K (kcal/mol): -2129.3965707081
Atomization energy at 298.15 K (kcal/mol): -2142.9168796221
Atomization enthalpy at 298.15 K (kcal/mol): -2155.95777166
Atomization free energy at 298.15 K (kcal/mol): -1974.8360839361