Molecule SMILES: C#CC1=CCOCCC1
Rotational constants A, B, C (GHz): 3.30846, 1.13415, 0.89768
Dipole moment mu (Debye): 1.1506
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1297.4319
Zero-point vibrational energy (Hartree): 0.159611
Internal energy at 0 K (Hartree): -385.861199
Internal energy at 298.15 K (Hartree): -385.852646
Enthalpy at 298.15 K (Hartree): -385.851702
Free energy at 298.15 K (Hartree): -385.894541
Heat capacity at 298.15 K (cal/mol K): 32.831
Atomization energy at 0 K (kcal/mol): -1894.897712426
Atomization energy at 298.15 K (kcal/mol): -1906.4181501571
Atomization enthalpy at 298.15 K (kcal/mol): -1917.087058175
Atomization free energy at 298.15 K (kcal/mol): -1766.5652193271