Molecule SMILES: C#CC1CC(O1)C#N
Rotational constants A, B, C (GHz): 8.94707, 1.07578, 1.03
Dipole moment mu (Debye): 4.2337
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1075.0305
Zero-point vibrational energy (Hartree): 0.094406
Internal energy at 0 K (Hartree): -361.411687
Internal energy at 298.15 K (Hartree): -361.404152
Enthalpy at 298.15 K (Hartree): -361.403208
Free energy at 298.15 K (Hartree): -361.444323
Heat capacity at 298.15 K (cal/mol K): 26.612
Atomization energy at 0 K (kcal/mol): -1368.75400625
Atomization energy at 298.15 K (kcal/mol): -1375.5806766611
Atomization enthalpy at 298.15 K (kcal/mol): -1382.692236158
Atomization free energy at 298.15 K (kcal/mol): -1282.2249077131