Molecule SMILES: CC1(C)C2OC1C1OC21
Rotational constants A, B, C (GHz): 2.77514, 1.89435, 1.45239
Dipole moment mu (Debye): 0.1563
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 954.3921
Zero-point vibrational energy (Hartree): 0.158736
Internal energy at 0 K (Hartree): -422.955089
Internal energy at 298.15 K (Hartree): -422.947418
Enthalpy at 298.15 K (Hartree): -422.946473
Free energy at 298.15 K (Hartree): -422.986777
Heat capacity at 298.15 K (cal/mol K): 31.169
Atomization energy at 0 K (kcal/mol): -1817.1386796731
Atomization energy at 298.15 K (kcal/mol): -1829.2119528331
Atomization enthalpy at 298.15 K (kcal/mol): -1839.8802333421
Atomization free energy at 298.15 K (kcal/mol): -1687.512263016