Molecule SMILES: CC12OC3(C)C1C2C3O
Rotational constants A, B, C (GHz): 2.92807, 1.55784, 1.20607
Dipole moment mu (Debye): 0.5409
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1080.657
Zero-point vibrational energy (Hartree): 0.157078
Internal energy at 0 K (Hartree): -422.968821
Internal energy at 298.15 K (Hartree): -422.96019
Enthalpy at 298.15 K (Hartree): -422.959246
Free energy at 298.15 K (Hartree): -423.001307
Heat capacity at 298.15 K (cal/mol K): 33.793
Atomization energy at 0 K (kcal/mol): -1825.7556332611
Atomization energy at 298.15 K (kcal/mol): -1837.226497781
Atomization enthalpy at 298.15 K (kcal/mol): -1847.895405799
Atomization free energy at 298.15 K (kcal/mol): -1696.6299687861