Molecule SMILES: C#CC1CC23CC(O2)C13
Rotational constants A, B, C (GHz): 3.73423, 1.42133, 1.27508
Dipole moment mu (Debye): 2.2659
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1018.7944
Zero-point vibrational energy (Hartree): 0.134545
Internal energy at 0 K (Hartree): -384.521453
Internal energy at 298.15 K (Hartree): -384.514097
Enthalpy at 298.15 K (Hartree): -384.513153
Free energy at 298.15 K (Hartree): -384.552944
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1682.0466596261
Atomization energy at 298.15 K (kcal/mol): -1692.5411201421
Atomization enthalpy at 298.15 K (kcal/mol): -1702.02403615
Atomization free energy at 298.15 K (kcal/mol): -1565.9236091401