Molecule SMILES: CC#CC1CC1(O)C#C
Rotational constants A, B, C (GHz): 4.15729, 0.77947, 0.76126
Dipole moment mu (Debye): 1.0583
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1566.1559
Zero-point vibrational energy (Hartree): 0.131734
Internal energy at 0 K (Hartree): -384.611963
Internal energy at 298.15 K (Hartree): -384.601725
Enthalpy at 298.15 K (Hartree): -384.600781
Free energy at 298.15 K (Hartree): -384.648705
Heat capacity at 298.15 K (cal/mol K): 36.31
Atomization energy at 0 K (kcal/mol): -1738.8424992161
Atomization energy at 298.15 K (kcal/mol): -1747.5284787941
Atomization enthalpy at 298.15 K (kcal/mol): -1757.011394802
Atomization free energy at 298.15 K (kcal/mol): -1626.0144984891