Molecule SMILES: C#CC(=O)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.15909, 1.6827, 1.02024
Dipole moment mu (Debye): 2.1746
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1130.8631
Zero-point vibrational energy (Hartree): 0.108976
Internal energy at 0 K (Hartree): -383.421125
Internal energy at 298.15 K (Hartree): -383.412119
Enthalpy at 298.15 K (Hartree): -383.411174
Free energy at 298.15 K (Hartree): -383.455148
Heat capacity at 298.15 K (cal/mol K): 33.259
Atomization energy at 0 K (kcal/mol): -1619.4325565881
Atomization energy at 298.15 K (kcal/mol): -1627.1145217661
Atomization enthalpy at 298.15 K (kcal/mol): -1635.410818255
Atomization free energy at 298.15 K (kcal/mol): -1518.2693206621