Molecule SMILES: COC1(CC1)C#CC#N
Rotational constants A, B, C (GHz): 3.11319, 0.85795, 0.72681
Dipole moment mu (Debye): 4.8853
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1523.6528
Zero-point vibrational energy (Hartree): 0.122536
Internal energy at 0 K (Hartree): -400.708923
Internal energy at 298.15 K (Hartree): -400.699742
Enthalpy at 298.15 K (Hartree): -400.698798
Free energy at 298.15 K (Hartree): -400.743484
Heat capacity at 298.15 K (cal/mol K): 32.644
Atomization energy at 0 K (kcal/mol): -1651.0816005121
Atomization energy at 298.15 K (kcal/mol): -1659.5416768501
Atomization enthalpy at 298.15 K (kcal/mol): -1668.431596853
Atomization free energy at 298.15 K (kcal/mol): -1543.2623766231