Molecule SMILES: CC1C2COC(O2)C1C
Rotational constants A, B, C (GHz): 2.27614, 1.83343, 1.49028
Dipole moment mu (Debye): 1.8253
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1014.6871
Zero-point vibrational energy (Hartree): 0.184723
Internal energy at 0 K (Hartree): -424.239876
Internal energy at 298.15 K (Hartree): -424.231905
Enthalpy at 298.15 K (Hartree): -424.230961
Free energy at 298.15 K (Hartree): -424.271978
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -1995.5024653421
Atomization energy at 298.15 K (kcal/mol): -2009.16459129
Atomization enthalpy at 298.15 K (kcal/mol): -2021.019491318
Atomization free energy at 298.15 K (kcal/mol): -1852.764875639