Molecule SMILES: CC#CCC(C)CC#N
Rotational constants A, B, C (GHz): 5.02381, 0.58119, 0.5553
Dipole moment mu (Debye): 4.1487
Isotropic polarizability alpha (Bohr^3): 89.07
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1998.8944
Zero-point vibrational energy (Hartree): 0.168383
Internal energy at 0 K (Hartree): -366.017455
Internal energy at 298.15 K (Hartree): -366.006467
Enthalpy at 298.15 K (Hartree): -366.005523
Free energy at 298.15 K (Hartree): -366.055683
Heat capacity at 298.15 K (cal/mol K): 37.531
Atomization energy at 0 K (kcal/mol): -1980.678820235
Atomization energy at 298.15 K (kcal/mol): -1991.5598262951
Atomization enthalpy at 298.15 K (kcal/mol): -2002.821730318
Atomization free energy at 298.15 K (kcal/mol): -1848.6747719771