Molecule SMILES: C#CC1(CC1)C(=O)CO
Rotational constants A, B, C (GHz): 2.369, 1.34978, 0.92629
Dipole moment mu (Debye): 3.0782
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1242.1557
Zero-point vibrational energy (Hartree): 0.132995
Internal energy at 0 K (Hartree): -421.796765
Internal energy at 298.15 K (Hartree): -421.787505
Enthalpy at 298.15 K (Hartree): -421.78656
Free energy at 298.15 K (Hartree): -421.830998
Heat capacity at 298.15 K (cal/mol K): 34.32
Atomization energy at 0 K (kcal/mol): -1718.131564671
Atomization energy at 298.15 K (kcal/mol): -1727.430620542
Atomization enthalpy at 298.15 K (kcal/mol): -1736.912909041
Atomization free energy at 298.15 K (kcal/mol): -1603.4731201911