Molecule SMILES: CNC(CC(C)C)C#N
Rotational constants A, B, C (GHz): 1.99967, 1.00236, 0.78703
Dipole moment mu (Debye): 4.9715
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1580.7307
Zero-point vibrational energy (Hartree): 0.203959
Internal energy at 0 K (Hartree): -384.477996
Internal energy at 298.15 K (Hartree): -384.46669
Enthalpy at 298.15 K (Hartree): -384.465746
Free energy at 298.15 K (Hartree): -384.515089
Heat capacity at 298.15 K (cal/mol K): 40.243
Atomization energy at 0 K (kcal/mol): -2120.3830314321
Atomization energy at 298.15 K (kcal/mol): -2133.7295203531
Atomization enthalpy at 298.15 K (kcal/mol): -2146.770412391
Atomization free energy at 298.15 K (kcal/mol): -1967.302210882