Molecule SMILES: CC1(C)OCOCC1O
Rotational constants A, B, C (GHz): 2.19501, 1.67302, 1.35673
Dipole moment mu (Debye): 1.9702
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1072.0485
Zero-point vibrational energy (Hartree): 0.182333
Internal energy at 0 K (Hartree): -461.369323
Internal energy at 298.15 K (Hartree): -461.360318
Enthalpy at 298.15 K (Hartree): -461.359374
Free energy at 298.15 K (Hartree): -461.402163
Heat capacity at 298.15 K (cal/mol K): 35.473
Atomization energy at 0 K (kcal/mol): -1940.0557701021
Atomization energy at 298.15 K (kcal/mol): -1953.0684242351
Atomization enthalpy at 298.15 K (kcal/mol): -1964.9233242631
Atomization free energy at 298.15 K (kcal/mol): -1797.525258369