Molecule SMILES: O=CC12CC(C1)OC2
Rotational constants A, B, C (GHz): 4.46923, 1.67738, 1.56159
Dipole moment mu (Debye): 1.6182
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 842.9682
Zero-point vibrational energy (Hartree): 0.131329
Internal energy at 0 K (Hartree): -383.722076
Internal energy at 298.15 K (Hartree): -383.715423
Enthalpy at 298.15 K (Hartree): -383.714478
Free energy at 298.15 K (Hartree): -383.753163
Heat capacity at 298.15 K (cal/mol K): 25.511
Atomization energy at 0 K (kcal/mol): -1575.1115959181
Atomization energy at 298.15 K (kcal/mol): -1585.157387499
Atomization enthalpy at 298.15 K (kcal/mol): -1594.047307502
Atomization free energy at 298.15 K (kcal/mol): -1467.606126529