Molecule SMILES: CCC(C)C#N
Rotational constants A, B, C (GHz): 6.42417, 2.20162, 1.75659
Dipole moment mu (Debye): 4.0632
Isotropic polarizability alpha (Bohr^3): 57.23
HOMO energy (Hartree): -0.3144
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.3527
Electronic spatial extent r2 (Bohr^2): 712.3282
Zero-point vibrational energy (Hartree): 0.130797
Internal energy at 0 K (Hartree): -250.583259
Internal energy at 298.15 K (Hartree): -250.575974
Enthalpy at 298.15 K (Hartree): -250.57503
Free energy at 298.15 K (Hartree): -250.614218
Heat capacity at 298.15 K (cal/mol K): 25.346
Atomization energy at 0 K (kcal/mol): -1420.103695229
Atomization energy at 298.15 K (kcal/mol): -1428.863720869
Atomization enthalpy at 298.15 K (kcal/mol): -1437.162527394
Atomization free energy at 298.15 K (kcal/mol): -1324.290601037