Molecule SMILES: C#CC1(CCCO1)C#N
Rotational constants A, B, C (GHz): 2.21725, 1.58098, 1.19987
Dipole moment mu (Debye): 4.2803
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1081.6747
Zero-point vibrational energy (Hartree): 0.123435
Internal energy at 0 K (Hartree): -400.722902
Internal energy at 298.15 K (Hartree): -400.714336
Enthalpy at 298.15 K (Hartree): -400.713392
Free energy at 298.15 K (Hartree): -400.756562
Heat capacity at 298.15 K (cal/mol K): 31.37
Atomization energy at 0 K (kcal/mol): -1659.853548823
Atomization energy at 298.15 K (kcal/mol): -1668.6995431961
Atomization enthalpy at 298.15 K (kcal/mol): -1677.589463199
Atomization free energy at 298.15 K (kcal/mol): -1551.468939325