Molecule SMILES: CC1C2COC(O2)C1O
Rotational constants A, B, C (GHz): 2.3498, 1.8733, 1.54494
Dipole moment mu (Debye): 1.8092
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 955.9917
Zero-point vibrational energy (Hartree): 0.161563
Internal energy at 0 K (Hartree): -460.169057
Internal energy at 298.15 K (Hartree): -460.161524
Enthalpy at 298.15 K (Hartree): -460.16058
Free energy at 298.15 K (Hartree): -460.20084
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -1814.7296726221
Atomization energy at 298.15 K (kcal/mol): -1826.888914515
Atomization enthalpy at 298.15 K (kcal/mol): -1837.557822533
Atomization free energy at 298.15 K (kcal/mol): -1684.9068456481