Molecule SMILES: CC1(CC#C)OCC1O
Rotational constants A, B, C (GHz): 3.29779, 1.05701, 0.97975
Dipole moment mu (Debye): 2.6955
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1273.8226
Zero-point vibrational energy (Hartree): 0.155674
Internal energy at 0 K (Hartree): -422.972111
Internal energy at 298.15 K (Hartree): -422.962177
Enthalpy at 298.15 K (Hartree): -422.961232
Free energy at 298.15 K (Hartree): -423.007053
Heat capacity at 298.15 K (cal/mol K): 36.418
Atomization energy at 0 K (kcal/mol): -1827.8201378711
Atomization energy at 298.15 K (kcal/mol): -1838.4733581641
Atomization enthalpy at 298.15 K (kcal/mol): -1849.141638673
Atomization free energy at 298.15 K (kcal/mol): -1700.2356355