Molecule SMILES: CC(C#C)C12CCC1O2
Rotational constants A, B, C (GHz): 2.66937, 1.30408, 1.07166
Dipole moment mu (Debye): 1.2896
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1197.171
Zero-point vibrational energy (Hartree): 0.15706
Internal energy at 0 K (Hartree): -385.822873
Internal energy at 298.15 K (Hartree): -385.813832
Enthalpy at 298.15 K (Hartree): -385.812888
Free energy at 298.15 K (Hartree): -385.856744
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1870.8478024921
Atomization energy at 298.15 K (kcal/mol): -1882.0620158311
Atomization enthalpy at 298.15 K (kcal/mol): -1892.730923849
Atomization free energy at 298.15 K (kcal/mol): -1742.8472616541