Molecule SMILES: C#CC1=CCCOCC1
Rotational constants A, B, C (GHz): 3.3065, 1.13543, 0.89729
Dipole moment mu (Debye): 0.5842
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1295.8354
Zero-point vibrational energy (Hartree): 0.15963
Internal energy at 0 K (Hartree): -385.86431
Internal energy at 298.15 K (Hartree): -385.855768
Enthalpy at 298.15 K (Hartree): -385.854824
Free energy at 298.15 K (Hartree): -385.897501
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1896.8498929251
Atomization energy at 298.15 K (kcal/mol): -1908.3772332551
Atomization enthalpy at 298.15 K (kcal/mol): -1919.046141273
Atomization free energy at 298.15 K (kcal/mol): -1768.4226459671