Molecule SMILES: CCCC#CC#N
Rotational constants A, B, C (GHz): 18.25553, 0.83075, 0.80647
Dipole moment mu (Debye): 5.4547
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1352.4832
Zero-point vibrational energy (Hartree): 0.112825
Internal energy at 0 K (Hartree): -287.440436
Internal energy at 298.15 K (Hartree): -287.432572
Enthalpy at 298.15 K (Hartree): -287.431627
Free energy at 298.15 K (Hartree): -287.47289
Heat capacity at 298.15 K (cal/mol K): 26.663
Atomization energy at 0 K (kcal/mol): -1426.975546288
Atomization energy at 298.15 K (kcal/mol): -1434.484318982
Atomization enthalpy at 298.15 K (kcal/mol): -1442.188874484
Atomization free energy at 298.15 K (kcal/mol): -1336.344421418