Molecule SMILES: C#CC1(COC1)C#N
Rotational constants A, B, C (GHz): 2.41245, 2.22763, 1.395
Dipole moment mu (Debye): 3.1185
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 877.3078
Zero-point vibrational energy (Hartree): 0.09411
Internal energy at 0 K (Hartree): -361.406121
Internal energy at 298.15 K (Hartree): -361.398401
Enthalpy at 298.15 K (Hartree): -361.397457
Free energy at 298.15 K (Hartree): -361.439111
Heat capacity at 298.15 K (cal/mol K): 27.013
Atomization energy at 0 K (kcal/mol): -1365.261291156
Atomization energy at 298.15 K (kcal/mol): -1371.971872402
Atomization enthalpy at 298.15 K (kcal/mol): -1379.083431899
Atomization free energy at 298.15 K (kcal/mol): -1278.9543308051