Molecule SMILES: O=CC12CC(C1)OCC2
Rotational constants A, B, C (GHz): 3.38891, 1.3386, 1.1774
Dipole moment mu (Debye): 1.7375
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1082.6492
Zero-point vibrational energy (Hartree): 0.160424
Internal energy at 0 K (Hartree): -423.021399
Internal energy at 298.15 K (Hartree): -423.013659
Enthalpy at 298.15 K (Hartree): -423.012715
Free energy at 298.15 K (Hartree): -423.053792
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1858.748801463
Atomization energy at 298.15 K (kcal/mol): -1870.7787765021
Atomization enthalpy at 298.15 K (kcal/mol): -1881.44768452
Atomization free energy at 298.15 K (kcal/mol): -1729.564778651