Molecule SMILES: CC1C2OC1(C#C)C2C
Rotational constants A, B, C (GHz): 1.92489, 1.69762, 1.20226
Dipole moment mu (Debye): 2.0259
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1144.4111
Zero-point vibrational energy (Hartree): 0.156675
Internal energy at 0 K (Hartree): -385.792933
Internal energy at 298.15 K (Hartree): -385.783926
Enthalpy at 298.15 K (Hartree): -385.782982
Free energy at 298.15 K (Hartree): -385.826155
Heat capacity at 298.15 K (cal/mol K): 34.699
Atomization energy at 0 K (kcal/mol): -1852.0601830321
Atomization energy at 298.15 K (kcal/mol): -1863.295731677
Atomization enthalpy at 298.15 K (kcal/mol): -1873.964639695
Atomization free energy at 298.15 K (kcal/mol): -1723.652388853