Molecule SMILES: OC1C2OC3C2CC13O
Rotational constants A, B, C (GHz): 2.34258, 2.22959, 1.58763
Dipole moment mu (Debye): 1.6421
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 879.2643
Zero-point vibrational energy (Hartree): 0.137687
Internal energy at 0 K (Hartree): -458.916091
Internal energy at 298.15 K (Hartree): -458.909439
Enthalpy at 298.15 K (Hartree): -458.908495
Free energy at 298.15 K (Hartree): -458.946659
Heat capacity at 298.15 K (cal/mol K): 28.289
Atomization energy at 0 K (kcal/mol): -1656.3338508421
Atomization energy at 298.15 K (kcal/mol): -1667.268822676
Atomization enthalpy at 298.15 K (kcal/mol): -1676.751738684
Atomization free energy at 298.15 K (kcal/mol): -1539.119562205