Molecule SMILES: COC1CC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.12764, 1.35535, 1.09853
Dipole moment mu (Debye): 3.6259
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1174.4585
Zero-point vibrational energy (Hartree): 0.121358
Internal energy at 0 K (Hartree): -400.697489
Internal energy at 298.15 K (Hartree): -400.688107
Enthalpy at 298.15 K (Hartree): -400.687163
Free energy at 298.15 K (Hartree): -400.731725
Heat capacity at 298.15 K (cal/mol K): 33.704
Atomization energy at 0 K (kcal/mol): -1643.9066626061
Atomization energy at 298.15 K (kcal/mol): -1652.240609635
Atomization enthalpy at 298.15 K (kcal/mol): -1661.130529638
Atomization free energy at 298.15 K (kcal/mol): -1535.8834982921