Molecule SMILES: CC(C)C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.56352, 1.73126, 1.38266
Dipole moment mu (Debye): 4.4962
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1016.8878
Zero-point vibrational energy (Hartree): 0.175299
Internal energy at 0 K (Hartree): -345.202239
Internal energy at 298.15 K (Hartree): -345.192368
Enthalpy at 298.15 K (Hartree): -345.191424
Free energy at 298.15 K (Hartree): -345.236034
Heat capacity at 298.15 K (cal/mol K): 36.526
Atomization energy at 0 K (kcal/mol): -1851.5337029811
Atomization energy at 298.15 K (kcal/mol): -1863.114381576
Atomization enthalpy at 298.15 K (kcal/mol): -1874.376913108
Atomization free energy at 298.15 K (kcal/mol): -1718.8814379261