Molecule SMILES: OC1CC(=O)C2(CC2)C1
Rotational constants A, B, C (GHz): 2.82113, 1.33212, 1.00437
Dipole moment mu (Debye): 2.0926
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1194.3141
Zero-point vibrational energy (Hartree): 0.1593
Internal energy at 0 K (Hartree): -423.049282
Internal energy at 298.15 K (Hartree): -423.040862
Enthalpy at 298.15 K (Hartree): -423.039917
Free energy at 298.15 K (Hartree): -423.082312
Heat capacity at 298.15 K (cal/mol K): 32.626
Atomization energy at 0 K (kcal/mol): -1876.2456349101
Atomization energy at 298.15 K (kcal/mol): -1887.8489038291
Atomization enthalpy at 298.15 K (kcal/mol): -1898.517184338
Atomization free energy at 298.15 K (kcal/mol): -1747.4613353311