Molecule SMILES: CCCCC(C#C)C#N
Rotational constants A, B, C (GHz): 2.78735, 0.75363, 0.61718
Dipole moment mu (Debye): 3.7635
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1819.5128
Zero-point vibrational energy (Hartree): 0.168416
Internal energy at 0 K (Hartree): -365.99919
Internal energy at 298.15 K (Hartree): -365.988565
Enthalpy at 298.15 K (Hartree): -365.987621
Free energy at 298.15 K (Hartree): -366.035832
Heat capacity at 298.15 K (cal/mol K): 37.419
Atomization energy at 0 K (kcal/mol): -1969.2173683501
Atomization energy at 298.15 K (kcal/mol): -1980.3261601771
Atomization enthalpy at 298.15 K (kcal/mol): -1991.5880642
Atomization free energy at 298.15 K (kcal/mol): -1836.2180908181