Molecule SMILES: CC1C2OCOC12
Rotational constants A, B, C (GHz): 4.57111, 2.64766, 2.5158
Dipole moment mu (Debye): 1.1028
Isotropic polarizability alpha (Bohr^3): 56.14
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 624.8042
Zero-point vibrational energy (Hartree): 0.125739
Internal energy at 0 K (Hartree): -345.627428
Internal energy at 298.15 K (Hartree): -345.621103
Enthalpy at 298.15 K (Hartree): -345.620159
Free energy at 298.15 K (Hartree): -345.65761
Heat capacity at 298.15 K (cal/mol K): 23.289
Atomization energy at 0 K (kcal/mol): -1419.5671750341
Atomization energy at 298.15 K (kcal/mol): -1428.929609314
Atomization enthalpy at 298.15 K (kcal/mol): -1437.22778833
Atomization free energy at 298.15 K (kcal/mol): -1320.620928405