Molecule SMILES: CC#CCC1(O)CC1O
Rotational constants A, B, C (GHz): 3.7058, 0.77694, 0.72909
Dipole moment mu (Debye): 1.9808
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1622.9189
Zero-point vibrational energy (Hartree): 0.155703
Internal energy at 0 K (Hartree): -422.980649
Internal energy at 298.15 K (Hartree): -422.970144
Enthalpy at 298.15 K (Hartree): -422.9692
Free energy at 298.15 K (Hartree): -423.017319
Heat capacity at 298.15 K (cal/mol K): 37.485
Atomization energy at 0 K (kcal/mol): -1833.1778097131
Atomization energy at 298.15 K (kcal/mol): -1843.4727223671
Atomization enthalpy at 298.15 K (kcal/mol): -1854.141630385
Atomization free energy at 298.15 K (kcal/mol): -1706.677642894