Molecule SMILES: CC(O)(CC1CO1)C#C
Rotational constants A, B, C (GHz): 3.12954, 0.98661, 0.93234
Dipole moment mu (Debye): 2.872
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1343.8007
Zero-point vibrational energy (Hartree): 0.155409
Internal energy at 0 K (Hartree): -422.964476
Internal energy at 298.15 K (Hartree): -422.954488
Enthalpy at 298.15 K (Hartree): -422.953544
Free energy at 298.15 K (Hartree): -422.999393
Heat capacity at 298.15 K (cal/mol K): 36.97
Atomization energy at 0 K (kcal/mol): -1823.0291066561
Atomization energy at 298.15 K (kcal/mol): -1833.6484414631
Atomization enthalpy at 298.15 K (kcal/mol): -1844.3173494811
Atomization free energy at 298.15 K (kcal/mol): -1695.42891656