Molecule SMILES: CC1(OCC1C#N)C#C
Rotational constants A, B, C (GHz): 2.59713, 1.26961, 1.13548
Dipole moment mu (Debye): 2.661
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1134.2166
Zero-point vibrational energy (Hartree): 0.12194
Internal energy at 0 K (Hartree): -400.708272
Internal energy at 298.15 K (Hartree): -400.69925
Enthalpy at 298.15 K (Hartree): -400.698306
Free energy at 298.15 K (Hartree): -400.742421
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1650.6730921531
Atomization energy at 298.15 K (kcal/mol): -1659.232942422
Atomization enthalpy at 298.15 K (kcal/mol): -1668.122862425
Atomization free energy at 298.15 K (kcal/mol): -1542.595334556