Molecule SMILES: CC1CC(O1)(C#C)C#N
Rotational constants A, B, C (GHz): 2.36769, 1.41017, 1.02786
Dipole moment mu (Debye): 4.3657
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1180.3441
Zero-point vibrational energy (Hartree): 0.121654
Internal energy at 0 K (Hartree): -400.704564
Internal energy at 298.15 K (Hartree): -400.695528
Enthalpy at 298.15 K (Hartree): -400.694584
Free energy at 298.15 K (Hartree): -400.738857
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -1648.3462887811
Atomization energy at 298.15 K (kcal/mol): -1656.8973539241
Atomization enthalpy at 298.15 K (kcal/mol): -1665.787273927
Atomization free energy at 298.15 K (kcal/mol): -1540.35889248