Molecule SMILES: C1CC1(C#CCO)C#N
Rotational constants A, B, C (GHz): 3.01021, 0.78308, 0.68426
Dipole moment mu (Debye): 2.9589
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1633.6146
Zero-point vibrational energy (Hartree): 0.122872
Internal energy at 0 K (Hartree): -400.710025
Internal energy at 298.15 K (Hartree): -400.700544
Enthalpy at 298.15 K (Hartree): -400.6996
Free energy at 298.15 K (Hartree): -400.745807
Heat capacity at 298.15 K (cal/mol K): 33.182
Atomization energy at 0 K (kcal/mol): -1651.77311543
Atomization energy at 298.15 K (kcal/mol): -1660.0449390681
Atomization enthalpy at 298.15 K (kcal/mol): -1668.934859071
Atomization free energy at 298.15 K (kcal/mol): -1544.7200800301