Molecule SMILES: CC#CC1=CCCOC1
Rotational constants A, B, C (GHz): 4.6865, 0.78898, 0.69475
Dipole moment mu (Debye): 1.3768
Isotropic polarizability alpha (Bohr^3): 92.43
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1645.2434
Zero-point vibrational energy (Hartree): 0.159263
Internal energy at 0 K (Hartree): -385.880735
Internal energy at 298.15 K (Hartree): -385.871493
Enthalpy at 298.15 K (Hartree): -385.870549
Free energy at 298.15 K (Hartree): -385.91661
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -1907.1567282501
Atomization energy at 298.15 K (kcal/mol): -1918.2448122801
Atomization enthalpy at 298.15 K (kcal/mol): -1928.913720298
Atomization free energy at 298.15 K (kcal/mol): -1780.4137154481