Molecule SMILES: CC1OC(C)C2C(O)C12
Rotational constants A, B, C (GHz): 2.30966, 1.61004, 1.36339
Dipole moment mu (Debye): 2.0622
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1084.3837
Zero-point vibrational energy (Hartree): 0.183227
Internal energy at 0 K (Hartree): -424.225435
Internal energy at 298.15 K (Hartree): -424.216917
Enthalpy at 298.15 K (Hartree): -424.215972
Free energy at 298.15 K (Hartree): -424.257907
Heat capacity at 298.15 K (cal/mol K): 34.044
Atomization energy at 0 K (kcal/mol): -1986.4406078731
Atomization energy at 298.15 K (kcal/mol): -1999.7594863981
Atomization enthalpy at 298.15 K (kcal/mol): -2011.613758917
Atomization free energy at 298.15 K (kcal/mol): -1843.9351965