Molecule SMILES: CC1C2OC3CC3(O)C12
Rotational constants A, B, C (GHz): 2.51599, 1.79754, 1.40658
Dipole moment mu (Debye): 2.1269
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 993.0864
Zero-point vibrational energy (Hartree): 0.158823
Internal energy at 0 K (Hartree): -422.98919
Internal energy at 298.15 K (Hartree): -422.980937
Enthalpy at 298.15 K (Hartree): -422.979993
Free energy at 298.15 K (Hartree): -423.021645
Heat capacity at 298.15 K (cal/mol K): 32.397
Atomization energy at 0 K (kcal/mol): -1838.5373640821
Atomization energy at 298.15 K (kcal/mol): -1850.245427004
Atomization enthalpy at 298.15 K (kcal/mol): -1860.914335022
Atomization free energy at 298.15 K (kcal/mol): -1709.392246828