Molecule SMILES: C#CCC1OC1CC#C
Rotational constants A, B, C (GHz): 6.02693, 0.67147, 0.65576
Dipole moment mu (Debye): 2.0567
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1686.8708
Zero-point vibrational energy (Hartree): 0.132029
Internal energy at 0 K (Hartree): -384.595845
Internal energy at 298.15 K (Hartree): -384.586183
Enthalpy at 298.15 K (Hartree): -384.585238
Free energy at 298.15 K (Hartree): -384.631437
Heat capacity at 298.15 K (cal/mol K): 34.745
Atomization energy at 0 K (kcal/mol): -1728.728309154
Atomization energy at 298.15 K (kcal/mol): -1737.7757339161
Atomization enthalpy at 298.15 K (kcal/mol): -1747.258022415
Atomization free energy at 298.15 K (kcal/mol): -1615.1786730771