Molecule SMILES: CC(NC(C)(C)C)C#N
Rotational constants A, B, C (GHz): 2.34067, 1.09873, 0.91393
Dipole moment mu (Debye): 4.4775
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1422.2699
Zero-point vibrational energy (Hartree): 0.203015
Internal energy at 0 K (Hartree): -384.486254
Internal energy at 298.15 K (Hartree): -384.475155
Enthalpy at 298.15 K (Hartree): -384.47421
Free energy at 298.15 K (Hartree): -384.522208
Heat capacity at 298.15 K (cal/mol K): 41.239
Atomization energy at 0 K (kcal/mol): -2125.565000754
Atomization energy at 298.15 K (kcal/mol): -2139.041384038
Atomization enthalpy at 298.15 K (kcal/mol): -2152.081648567
Atomization free energy at 298.15 K (kcal/mol): -1971.769447453