Molecule SMILES: O=CC1COC11CC1
Rotational constants A, B, C (GHz): 3.24139, 1.74755, 1.31659
Dipole moment mu (Debye): 1.3119
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 936.5513
Zero-point vibrational energy (Hartree): 0.128952
Internal energy at 0 K (Hartree): -383.707462
Internal energy at 298.15 K (Hartree): -383.699802
Enthalpy at 298.15 K (Hartree): -383.698858
Free energy at 298.15 K (Hartree): -383.740319
Heat capacity at 298.15 K (cal/mol K): 27.658
Atomization energy at 0 K (kcal/mol): -1565.9411793921
Atomization energy at 298.15 K (kcal/mol): -1575.35506941
Atomization enthalpy at 298.15 K (kcal/mol): -1584.245616922
Atomization free energy at 298.15 K (kcal/mol): -1459.5464009331