Molecule SMILES: CC1C2OC1C2(C)C#C
Rotational constants A, B, C (GHz): 3.52927, 1.2708, 1.05163
Dipole moment mu (Debye): 2.1116
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1186.997
Zero-point vibrational energy (Hartree): 0.156286
Internal energy at 0 K (Hartree): -385.785298
Internal energy at 298.15 K (Hartree): -385.776332
Enthalpy at 298.15 K (Hartree): -385.775388
Free energy at 298.15 K (Hartree): -385.818283
Heat capacity at 298.15 K (cal/mol K): 34.816
Atomization energy at 0 K (kcal/mol): -1847.2691518171
Atomization energy at 298.15 K (kcal/mol): -1858.5304283311
Atomization enthalpy at 298.15 K (kcal/mol): -1869.199336349
Atomization free energy at 298.15 K (kcal/mol): -1718.712638005