Molecule SMILES: CC(OCC1CO1)C#C
Rotational constants A, B, C (GHz): 2.68463, 0.98614, 0.87222
Dipole moment mu (Debye): 1.3527
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1418.203
Zero-point vibrational energy (Hartree): 0.155884
Internal energy at 0 K (Hartree): -422.954954
Internal energy at 298.15 K (Hartree): -422.945039
Enthalpy at 298.15 K (Hartree): -422.944095
Free energy at 298.15 K (Hartree): -422.990868
Heat capacity at 298.15 K (cal/mol K): 35.508
Atomization energy at 0 K (kcal/mol): -1817.0539659581
Atomization energy at 298.15 K (kcal/mol): -1827.7191089221
Atomization enthalpy at 298.15 K (kcal/mol): -1838.38801694
Atomization free energy at 298.15 K (kcal/mol): -1690.0794023351