Molecule SMILES: CC#CC1(C)OCC1C
Rotational constants A, B, C (GHz): 2.30098, 1.0974, 0.9569
Dipole moment mu (Debye): 1.8405
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1406.7471
Zero-point vibrational energy (Hartree): 0.179347
Internal energy at 0 K (Hartree): -387.058923
Internal energy at 298.15 K (Hartree): -387.048221
Enthalpy at 298.15 K (Hartree): -387.047277
Free energy at 298.15 K (Hartree): -387.096192
Heat capacity at 298.15 K (cal/mol K): 37.673
Atomization energy at 0 K (kcal/mol): -2018.628682028
Atomization energy at 298.15 K (kcal/mol): -2030.5777084061
Atomization enthalpy at 298.15 K (kcal/mol): -2042.432608434
Atomization free energy at 298.15 K (kcal/mol): -1879.389455