Molecule SMILES: C#CC(CO)(C#C)O
Rotational constants A, B, C (GHz): 2.12886, 1.91628, 1.59732
Dipole moment mu (Debye): 0.3039
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 910.1004
Zero-point vibrational energy (Hartree): 0.102033
Internal energy at 0 K (Hartree): -382.444846
Internal energy at 298.15 K (Hartree): -382.435432
Enthalpy at 298.15 K (Hartree): -382.434488
Free energy at 298.15 K (Hartree): -382.478495
Heat capacity at 298.15 K (cal/mol K): 33.442
Atomization energy at 0 K (kcal/mol): -1401.489895762
Atomization energy at 298.15 K (kcal/mol): -1408.026029506
Atomization enthalpy at 298.15 K (kcal/mol): -1415.730585008
Atomization free energy at 298.15 K (kcal/mol): -1308.963066203