Molecule SMILES: CC#CC1(C)OC1C
Rotational constants A, B, C (GHz): 3.02573, 1.32282, 1.03241
Dipole moment mu (Debye): 2.0105
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1209.3101
Zero-point vibrational energy (Hartree): 0.150186
Internal energy at 0 K (Hartree): -347.774016
Internal energy at 298.15 K (Hartree): -347.764336
Enthalpy at 298.15 K (Hartree): -347.763391
Free energy at 298.15 K (Hartree): -347.809142
Heat capacity at 298.15 K (cal/mol K): 33.739
Atomization energy at 0 K (kcal/mol): -1744.0376462271
Atomization energy at 298.15 K (kcal/mol): -1753.9617010621
Atomization enthalpy at 298.15 K (kcal/mol): -1764.037613075
Atomization free energy at 298.15 K (kcal/mol): -1625.9517475891