Molecule SMILES: OCCC12OC1C1CC21
Rotational constants A, B, C (GHz): 3.99898, 0.95461, 0.88377
Dipole moment mu (Debye): 3.0666
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1354.558
Zero-point vibrational energy (Hartree): 0.157885
Internal energy at 0 K (Hartree): -422.9401
Internal energy at 298.15 K (Hartree): -422.931538
Enthalpy at 298.15 K (Hartree): -422.930594
Free energy at 298.15 K (Hartree): -422.973867
Heat capacity at 298.15 K (cal/mol K): 32.553
Atomization energy at 0 K (kcal/mol): -1807.732947272
Atomization energy at 298.15 K (kcal/mol): -1819.2471099131
Atomization enthalpy at 298.15 K (kcal/mol): -1829.916017931
Atomization free energy at 298.15 K (kcal/mol): -1679.411121826