Molecule SMILES: O=CC12COC3C1CC23
Rotational constants A, B, C (GHz): 2.88145, 1.7449, 1.25725
Dipole moment mu (Debye): 2.7903
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 982.5117
Zero-point vibrational energy (Hartree): 0.137075
Internal energy at 0 K (Hartree): -421.785763
Internal energy at 298.15 K (Hartree): -421.778825
Enthalpy at 298.15 K (Hartree): -421.777881
Free energy at 298.15 K (Hartree): -421.817192
Heat capacity at 298.15 K (cal/mol K): 27.446
Atomization energy at 0 K (kcal/mol): -1711.227710653
Atomization energy at 298.15 K (kcal/mol): -1721.983842422
Atomization enthalpy at 298.15 K (kcal/mol): -1731.46675843
Atomization free energy at 298.15 K (kcal/mol): -1594.809730937