Molecule SMILES: CC1(O)C2OCOC12
Rotational constants A, B, C (GHz): 3.99656, 1.72828, 1.7019
Dipole moment mu (Debye): 1.1697
Isotropic polarizability alpha (Bohr^3): 60.13
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 831.8939
Zero-point vibrational energy (Hartree): 0.129473
Internal energy at 0 K (Hartree): -420.84367
Internal energy at 298.15 K (Hartree): -420.836157
Enthalpy at 298.15 K (Hartree): -420.835213
Free energy at 298.15 K (Hartree): -420.875157
Heat capacity at 298.15 K (cal/mol K): 28.247
Atomization energy at 0 K (kcal/mol): -1514.737072501
Atomization energy at 298.15 K (kcal/mol): -1524.2425788331
Atomization enthalpy at 298.15 K (kcal/mol): -1533.133126345
Atomization free energy at 298.15 K (kcal/mol): -1407.22658304