Molecule SMILES: CC1=CCCOC1C#C
Rotational constants A, B, C (GHz): 2.48457, 1.47381, 1.01384
Dipole moment mu (Debye): 1.4671
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1202.9717
Zero-point vibrational energy (Hartree): 0.158364
Internal energy at 0 K (Hartree): -385.862251
Internal energy at 298.15 K (Hartree): -385.853418
Enthalpy at 298.15 K (Hartree): -385.852474
Free energy at 298.15 K (Hartree): -385.895631
Heat capacity at 298.15 K (cal/mol K): 33.733
Atomization energy at 0 K (kcal/mol): -1895.5578518941
Atomization energy at 298.15 K (kcal/mol): -1906.902587105
Atomization enthalpy at 298.15 K (kcal/mol): -1917.571495123
Atomization free energy at 298.15 K (kcal/mol): -1767.249204137