Molecule SMILES: CC1C2C(=O)OCC12C
Rotational constants A, B, C (GHz): 2.37973, 1.52046, 1.31381
Dipole moment mu (Debye): 4.665
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1082.9234
Zero-point vibrational energy (Hartree): 0.159411
Internal energy at 0 K (Hartree): -423.070826
Internal energy at 298.15 K (Hartree): -423.062299
Enthalpy at 298.15 K (Hartree): -423.061355
Free energy at 298.15 K (Hartree): -423.103624
Heat capacity at 298.15 K (cal/mol K): 32.42
Atomization energy at 0 K (kcal/mol): -1889.7646888061
Atomization energy at 298.15 K (kcal/mol): -1901.300814262
Atomization enthalpy at 298.15 K (kcal/mol): -1911.96972228
Atomization free energy at 298.15 K (kcal/mol): -1760.8348071391