Molecule SMILES: C#CC1CCCOCC1
Rotational constants A, B, C (GHz): 3.18891, 1.10527, 0.8934
Dipole moment mu (Debye): 1.2086
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1333.4035
Zero-point vibrational energy (Hartree): 0.183472
Internal energy at 0 K (Hartree): -387.062158
Internal energy at 298.15 K (Hartree): -387.053323
Enthalpy at 298.15 K (Hartree): -387.052379
Free energy at 298.15 K (Hartree): -387.095494
Heat capacity at 298.15 K (cal/mol K): 34.276
Atomization energy at 0 K (kcal/mol): -2020.6586736431
Atomization energy at 298.15 K (kcal/mol): -2033.7792593241
Atomization enthalpy at 298.15 K (kcal/mol): -2045.634159352
Atomization free energy at 298.15 K (kcal/mol): -1878.951453718