Molecule SMILES: C#CCC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.1907, 1.08479, 0.94369
Dipole moment mu (Debye): 1.6598
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1227.7456
Zero-point vibrational energy (Hartree): 0.135397
Internal energy at 0 K (Hartree): -384.639327
Internal energy at 298.15 K (Hartree): -384.631384
Enthalpy at 298.15 K (Hartree): -384.63044
Free energy at 298.15 K (Hartree): -384.672123
Heat capacity at 298.15 K (cal/mol K): 30.562
Atomization energy at 0 K (kcal/mol): -1756.013655492
Atomization energy at 298.15 K (kcal/mol): -1766.1397682251
Atomization enthalpy at 298.15 K (kcal/mol): -1775.622684233
Atomization free energy at 298.15 K (kcal/mol): -1640.7095042511