Molecule SMILES: O=C1CC23CC(C2)OC13
Rotational constants A, B, C (GHz): 3.40344, 1.59252, 1.3765
Dipole moment mu (Debye): 3.5902
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 952.5072
Zero-point vibrational energy (Hartree): 0.13704
Internal energy at 0 K (Hartree): -421.773298
Internal energy at 298.15 K (Hartree): -421.766655
Enthalpy at 298.15 K (Hartree): -421.765711
Free energy at 298.15 K (Hartree): -421.804176
Heat capacity at 298.15 K (cal/mol K): 27.481
Atomization energy at 0 K (kcal/mol): -1703.4058109681
Atomization energy at 298.15 K (kcal/mol): -1714.3470578921
Atomization enthalpy at 298.15 K (kcal/mol): -1723.8299739
Atomization free energy at 298.15 K (kcal/mol): -1586.6420737931