Molecule SMILES: CCC(C#C)C(C)C#N
Rotational constants A, B, C (GHz): 2.17559, 1.21467, 0.83061
Dipole moment mu (Debye): 4.1676
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1413.2029
Zero-point vibrational energy (Hartree): 0.168175
Internal energy at 0 K (Hartree): -366.002705
Internal energy at 298.15 K (Hartree): -365.992087
Enthalpy at 298.15 K (Hartree): -365.991143
Free energy at 298.15 K (Hartree): -366.038603
Heat capacity at 298.15 K (cal/mol K): 38.093
Atomization energy at 0 K (kcal/mol): -1971.4230624851
Atomization energy at 298.15 K (kcal/mol): -1982.5362468751
Atomization enthalpy at 298.15 K (kcal/mol): -1993.798150898
Atomization free energy at 298.15 K (kcal/mol): -1837.9569182571