Molecule SMILES: CC#CC1C(O)C1C#C
Rotational constants A, B, C (GHz): 2.17885, 1.17179, 0.96086
Dipole moment mu (Debye): 1.6924
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1320.4796
Zero-point vibrational energy (Hartree): 0.132187
Internal energy at 0 K (Hartree): -384.613828
Internal energy at 298.15 K (Hartree): -384.603643
Enthalpy at 298.15 K (Hartree): -384.602699
Free energy at 298.15 K (Hartree): -384.650015
Heat capacity at 298.15 K (cal/mol K): 35.836
Atomization energy at 0 K (kcal/mol): -1740.0128035011
Atomization energy at 298.15 K (kcal/mol): -1748.732041056
Atomization enthalpy at 298.15 K (kcal/mol): -1758.214957064
Atomization free energy at 298.15 K (kcal/mol): -1626.8365352791