Molecule SMILES: CC(C)(C)CC#CC#N
Rotational constants A, B, C (GHz): 4.05431, 0.67103, 0.66253
Dipole moment mu (Debye): 5.3834
Isotropic polarizability alpha (Bohr^3): 93.71
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1761.1635
Zero-point vibrational energy (Hartree): 0.168288
Internal energy at 0 K (Hartree): -366.020049
Internal energy at 298.15 K (Hartree): -366.009642
Enthalpy at 298.15 K (Hartree): -366.008697
Free energy at 298.15 K (Hartree): -366.055521
Heat capacity at 298.15 K (cal/mol K): 38.024
Atomization energy at 0 K (kcal/mol): -1982.306578581
Atomization energy at 298.15 K (kcal/mol): -1993.5521673701
Atomization enthalpy at 298.15 K (kcal/mol): -2004.813443884
Atomization free energy at 298.15 K (kcal/mol): -1848.5731155191