Molecule SMILES: OC1CC11OCOC1=O
Rotational constants A, B, C (GHz): 2.67401, 1.58624, 1.18163
Dipole moment mu (Debye): 2.8211
Isotropic polarizability alpha (Bohr^3): 62.11
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1020.9199
Zero-point vibrational energy (Hartree): 0.111877
Internal energy at 0 K (Hartree): -494.909472
Internal energy at 298.15 K (Hartree): -494.901577
Enthalpy at 298.15 K (Hartree): -494.900633
Free energy at 298.15 K (Hartree): -494.942177
Heat capacity at 298.15 K (cal/mol K): 29.023
Atomization energy at 0 K (kcal/mol): -1515.8471359221
Atomization energy at 298.15 K (kcal/mol): -1524.224381072
Atomization enthalpy at 298.15 K (kcal/mol): -1532.5213050701
Atomization free energy at 298.15 K (kcal/mol): -1413.0887721181