Molecule SMILES: CC(C)C(C)(C#C)C#N
Rotational constants A, B, C (GHz): 1.7427, 1.62863, 1.10043
Dipole moment mu (Debye): 3.8344
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1219.0406
Zero-point vibrational energy (Hartree): 0.16739
Internal energy at 0 K (Hartree): -365.999038
Internal energy at 298.15 K (Hartree): -365.988385
Enthalpy at 298.15 K (Hartree): -365.98744
Free energy at 298.15 K (Hartree): -366.034062
Heat capacity at 298.15 K (cal/mol K): 39.249
Atomization energy at 0 K (kcal/mol): -1969.121986982
Atomization energy at 298.15 K (kcal/mol): -1980.2132085571
Atomization enthalpy at 298.15 K (kcal/mol): -1991.474485071
Atomization free energy at 298.15 K (kcal/mol): -1835.1073998881