Molecule SMILES: CC1CC11C2OC2C1O
Rotational constants A, B, C (GHz): 2.54908, 1.44828, 1.26649
Dipole moment mu (Debye): 1.8034
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1095.4938
Zero-point vibrational energy (Hartree): 0.15807
Internal energy at 0 K (Hartree): -422.96882
Internal energy at 298.15 K (Hartree): -422.960319
Enthalpy at 298.15 K (Hartree): -422.959374
Free energy at 298.15 K (Hartree): -423.001809
Heat capacity at 298.15 K (cal/mol K): 32.774
Atomization energy at 0 K (kcal/mol): -1825.7550057521
Atomization energy at 298.15 K (kcal/mol): -1837.3074464421
Atomization enthalpy at 298.15 K (kcal/mol): -1847.9757269511
Atomization free energy at 298.15 K (kcal/mol): -1696.944978304