Molecule SMILES: CCCC(C)(N)C#N
Rotational constants A, B, C (GHz): 3.31497, 1.14594, 1.0525
Dipole moment mu (Debye): 3.0187
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1233.4437
Zero-point vibrational energy (Hartree): 0.175983
Internal energy at 0 K (Hartree): -345.2057
Internal energy at 298.15 K (Hartree): -345.195844
Enthalpy at 298.15 K (Hartree): -345.1949
Free energy at 298.15 K (Hartree): -345.240087
Heat capacity at 298.15 K (cal/mol K): 35.72
Atomization energy at 0 K (kcal/mol): -1853.70551163
Atomization energy at 298.15 K (kcal/mol): -1865.2956028601
Atomization enthalpy at 298.15 K (kcal/mol): -1876.558134392
Atomization free energy at 298.15 K (kcal/mol): -1721.4247319031