Molecule SMILES: CC(C#N)C(C)(C)C
Rotational constants A, B, C (GHz): 2.63117, 1.66846, 1.34778
Dipole moment mu (Debye): 3.9167
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.3095
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.346
Electronic spatial extent r2 (Bohr^2): 1043.8339
Zero-point vibrational energy (Hartree): 0.186498
Internal energy at 0 K (Hartree): -329.160652
Internal energy at 298.15 K (Hartree): -329.150801
Enthalpy at 298.15 K (Hartree): -329.149857
Free energy at 298.15 K (Hartree): -329.194458
Heat capacity at 298.15 K (cal/mol K): 36.681
Atomization energy at 0 K (kcal/mol): -1974.041657542
Atomization energy at 298.15 K (kcal/mol): -1986.52406657
Atomization enthalpy at 298.15 K (kcal/mol): -1998.379594107
Atomization free energy at 298.15 K (kcal/mol): -1835.018921119