Molecule SMILES: CCCCC#N
Rotational constants A, B, C (GHz): 15.21364, 1.3216, 1.25359
Dipole moment mu (Debye): 4.1681
Isotropic polarizability alpha (Bohr^3): 57.89
HOMO energy (Hartree): -0.3164
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.354
Electronic spatial extent r2 (Bohr^2): 924.0066
Zero-point vibrational energy (Hartree): 0.13111
Internal energy at 0 K (Hartree): -250.583643
Internal energy at 298.15 K (Hartree): -250.576387
Enthalpy at 298.15 K (Hartree): -250.575443
Free energy at 298.15 K (Hartree): -250.614891
Heat capacity at 298.15 K (cal/mol K): 24.704
Atomization energy at 0 K (kcal/mol): -1420.344658685
Atomization energy at 298.15 K (kcal/mol): -1429.122882086
Atomization enthalpy at 298.15 K (kcal/mol): -1437.421688611
Atomization free energy at 298.15 K (kcal/mol): -1324.712914594