Molecule SMILES: C1CC1C(=O)OC2CC2
Rotational constants A, B, C (GHz): 5.07301, 0.81335, 0.78546
Dipole moment mu (Debye): 1.6389
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1526.8578
Zero-point vibrational energy (Hartree): 0.158496
Internal energy at 0 K (Hartree): -423.033876
Internal energy at 298.15 K (Hartree): -423.024975
Enthalpy at 298.15 K (Hartree): -423.024031
Free energy at 298.15 K (Hartree): -423.068939
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1866.5782312561
Atomization energy at 298.15 K (kcal/mol): -1877.879668346
Atomization enthalpy at 298.15 K (kcal/mol): -1888.548576364
Atomization free energy at 298.15 K (kcal/mol): -1739.069657474