Molecule SMILES: CCCCC(C)C#N
Rotational constants A, B, C (GHz): 4.96542, 0.77587, 0.69924
Dipole moment mu (Debye): 4.1737
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.3105
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.3499
Electronic spatial extent r2 (Bohr^2): 1638.6827
Zero-point vibrational energy (Hartree): 0.187514
Internal energy at 0 K (Hartree): -329.160252
Internal energy at 298.15 K (Hartree): -329.150234
Enthalpy at 298.15 K (Hartree): -329.14929
Free energy at 298.15 K (Hartree): -329.195805
Heat capacity at 298.15 K (cal/mol K): 35.127
Atomization energy at 0 K (kcal/mol): -1973.7906539421
Atomization energy at 298.15 K (kcal/mol): -1986.1682689671
Atomization enthalpy at 298.15 K (kcal/mol): -1998.023796504
Atomization free energy at 298.15 K (kcal/mol): -1835.8641757421