Molecule SMILES: O=C1C2CC1(O2)C#C
Rotational constants A, B, C (GHz): 3.56644, 1.92326, 1.52359
Dipole moment mu (Debye): 2.6252
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 813.7189
Zero-point vibrational energy (Hartree): 0.081579
Internal energy at 0 K (Hartree): -381.241224
Internal energy at 298.15 K (Hartree): -381.234448
Enthalpy at 298.15 K (Hartree): -381.233504
Free energy at 298.15 K (Hartree): -381.272173
Heat capacity at 298.15 K (cal/mol K): 25.37
Atomization energy at 0 K (kcal/mol): -1274.057878078
Atomization energy at 298.15 K (kcal/mol): -1280.4722750761
Atomization enthalpy at 298.15 K (kcal/mol): -1286.990838568
Atomization free energy at 298.15 K (kcal/mol): -1193.207735991