Molecule SMILES: O=COCC1C2CCC12
Rotational constants A, B, C (GHz): 3.75375, 0.9071, 0.84253
Dipole moment mu (Debye): 4.4175
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1401.0152
Zero-point vibrational energy (Hartree): 0.159341
Internal energy at 0 K (Hartree): -423.012687
Internal energy at 298.15 K (Hartree): -423.004148
Enthalpy at 298.15 K (Hartree): -423.003204
Free energy at 298.15 K (Hartree): -423.047532
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -1853.2819430551
Atomization energy at 298.15 K (kcal/mol): -1864.810538403
Atomization enthalpy at 298.15 K (kcal/mol): -1875.479446421
Atomization free energy at 298.15 K (kcal/mol): -1725.636572311