Molecule SMILES: OC12CC1OC1COC21
Rotational constants A, B, C (GHz): 2.88969, 1.69569, 1.40489
Dipole moment mu (Debye): 0.6223
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 951.5521
Zero-point vibrational energy (Hartree): 0.136271
Internal energy at 0 K (Hartree): -458.915911
Internal energy at 298.15 K (Hartree): -458.908637
Enthalpy at 298.15 K (Hartree): -458.907693
Free energy at 298.15 K (Hartree): -458.947486
Heat capacity at 298.15 K (cal/mol K): 28.977
Atomization energy at 0 K (kcal/mol): -1656.2208992221
Atomization energy at 298.15 K (kcal/mol): -1666.765560458
Atomization enthalpy at 298.15 K (kcal/mol): -1676.248476466
Atomization free energy at 298.15 K (kcal/mol): -1539.6385121481