Molecule SMILES: CCC(C)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.06155, 1.20728, 0.8046
Dipole moment mu (Debye): 3.9167
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1442.7965
Zero-point vibrational energy (Hartree): 0.168043
Internal energy at 0 K (Hartree): -365.998743
Internal energy at 298.15 K (Hartree): -365.988149
Enthalpy at 298.15 K (Hartree): -365.987205
Free energy at 298.15 K (Hartree): -366.034656
Heat capacity at 298.15 K (cal/mol K): 38.098
Atomization energy at 0 K (kcal/mol): -1968.9368718271
Atomization energy at 298.15 K (kcal/mol): -1980.0651164331
Atomization enthalpy at 298.15 K (kcal/mol): -1991.327020456
Atomization free energy at 298.15 K (kcal/mol): -1835.4801402341