Molecule SMILES: CC#CC1(O)CC2OC12
Rotational constants A, B, C (GHz): 2.97449, 1.08287, 0.92154
Dipole moment mu (Debye): 1.3762
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1320.9793
Zero-point vibrational energy (Hartree): 0.133031
Internal energy at 0 K (Hartree): -421.753429
Internal energy at 298.15 K (Hartree): -421.744165
Enthalpy at 298.15 K (Hartree): -421.743221
Free energy at 298.15 K (Hartree): -421.789073
Heat capacity at 298.15 K (cal/mol K): 33.252
Atomization energy at 0 K (kcal/mol): -1690.9378346471
Atomization energy at 298.15 K (kcal/mol): -1700.234380482
Atomization enthalpy at 298.15 K (kcal/mol): -1709.7172964901
Atomization free energy at 298.15 K (kcal/mol): -1577.164805366