Molecule SMILES: C#CCCc1ccoc1
Rotational constants A, B, C (GHz): 6.69725, 0.70381, 0.66542
Dipole moment mu (Debye): 0.3754
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1626.7855
Zero-point vibrational energy (Hartree): 0.135634
Internal energy at 0 K (Hartree): -384.684919
Internal energy at 298.15 K (Hartree): -384.676387
Enthalpy at 298.15 K (Hartree): -384.675443
Free energy at 298.15 K (Hartree): -384.719191
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1784.62304582
Atomization energy at 298.15 K (kcal/mol): -1794.3795557521
Atomization enthalpy at 298.15 K (kcal/mol): -1803.86247176
Atomization free energy at 298.15 K (kcal/mol): -1670.2450978631