Molecule SMILES: C#CC1OC1CC#N
Rotational constants A, B, C (GHz): 4.96432, 1.1539, 1.01389
Dipole moment mu (Debye): 4.792
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1091.4261
Zero-point vibrational energy (Hartree): 0.093544
Internal energy at 0 K (Hartree): -361.414855
Internal energy at 298.15 K (Hartree): -361.407036
Enthalpy at 298.15 K (Hartree): -361.406091
Free energy at 298.15 K (Hartree): -361.447761
Heat capacity at 298.15 K (cal/mol K): 27.539
Atomization energy at 0 K (kcal/mol): -1370.741954762
Atomization energy at 298.15 K (kcal/mol): -1377.390412617
Atomization enthalpy at 298.15 K (kcal/mol): -1384.501344605
Atomization free energy at 298.15 K (kcal/mol): -1284.382283655