Molecule SMILES: CCC(C#N)C(C)C#C
Rotational constants A, B, C (GHz): 2.2045, 1.21268, 0.83363
Dipole moment mu (Debye): 4.0787
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1413.0469
Zero-point vibrational energy (Hartree): 0.168234
Internal energy at 0 K (Hartree): -366.002827
Internal energy at 298.15 K (Hartree): -365.992234
Enthalpy at 298.15 K (Hartree): -365.99129
Free energy at 298.15 K (Hartree): -366.038666
Heat capacity at 298.15 K (cal/mol K): 38.058
Atomization energy at 0 K (kcal/mol): -1971.499618583
Atomization energy at 298.15 K (kcal/mol): -1982.628490698
Atomization enthalpy at 298.15 K (kcal/mol): -1993.890394721
Atomization free energy at 298.15 K (kcal/mol): -1837.996451324