Molecule SMILES: CC1OC2(C)C3OC2C13
Rotational constants A, B, C (GHz): 2.93356, 1.67545, 1.29426
Dipole moment mu (Debye): 1.3707
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1029.5468
Zero-point vibrational energy (Hartree): 0.158578
Internal energy at 0 K (Hartree): -422.972148
Internal energy at 298.15 K (Hartree): -422.964398
Enthalpy at 298.15 K (Hartree): -422.963454
Free energy at 298.15 K (Hartree): -423.00392
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -1827.8433557041
Atomization energy at 298.15 K (kcal/mol): -1839.8670556531
Atomization enthalpy at 298.15 K (kcal/mol): -1850.535963671
Atomization free energy at 298.15 K (kcal/mol): -1698.2696498031