Molecule SMILES: CCC(CC)C#N
Rotational constants A, B, C (GHz): 3.51081, 1.85182, 1.30993
Dipole moment mu (Debye): 3.8602
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.3136
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.349
Electronic spatial extent r2 (Bohr^2): 961.5919
Zero-point vibrational energy (Hartree): 0.1592
Internal energy at 0 K (Hartree): -289.873479
Internal energy at 298.15 K (Hartree): -289.864869
Enthalpy at 298.15 K (Hartree): -289.863925
Free energy at 298.15 K (Hartree): -289.906419
Heat capacity at 298.15 K (cal/mol K): 30.235
Atomization energy at 0 K (kcal/mol): -1698.028686347
Atomization energy at 298.15 K (kcal/mol): -1708.6235483031
Atomization enthalpy at 298.15 K (kcal/mol): -1718.700715334
Atomization free energy at 298.15 K (kcal/mol): -1580.9606073071