Molecule SMILES: CC1=CCOC(C1)C#C
Rotational constants A, B, C (GHz): 3.05084, 1.16209, 0.87195
Dipole moment mu (Debye): 1.6371
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1331.8099
Zero-point vibrational energy (Hartree): 0.158137
Internal energy at 0 K (Hartree): -385.864895
Internal energy at 298.15 K (Hartree): -385.85601
Enthalpy at 298.15 K (Hartree): -385.855065
Free energy at 298.15 K (Hartree): -385.898277
Heat capacity at 298.15 K (cal/mol K): 33.828
Atomization energy at 0 K (kcal/mol): -1897.21698569
Atomization energy at 298.15 K (kcal/mol): -1908.5290904331
Atomization enthalpy at 298.15 K (kcal/mol): -1919.197370942
Atomization free energy at 298.15 K (kcal/mol): -1768.9095929511