Molecule SMILES: OC1CC2C(O)CC=C12
Rotational constants A, B, C (GHz): 2.9072, 1.34579, 1.14835
Dipole moment mu (Debye): 0.8809
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1122.1164
Zero-point vibrational energy (Hartree): 0.159914
Internal energy at 0 K (Hartree): -423.001267
Internal energy at 298.15 K (Hartree): -422.993145
Enthalpy at 298.15 K (Hartree): -422.992201
Free energy at 298.15 K (Hartree): -423.033788
Heat capacity at 298.15 K (cal/mol K): 32.217
Atomization energy at 0 K (kcal/mol): -1846.115790275
Atomization energy at 298.15 K (kcal/mol): -1857.906056876
Atomization enthalpy at 298.15 K (kcal/mol): -1868.574964894
Atomization free energy at 298.15 K (kcal/mol): -1717.012088615