Molecule SMILES: OCCC12CC1OCC2
Rotational constants A, B, C (GHz): 4.07166, 0.879, 0.81397
Dipole moment mu (Debye): 2.3609
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1456.1947
Zero-point vibrational energy (Hartree): 0.18292
Internal energy at 0 K (Hartree): -424.208119
Internal energy at 298.15 K (Hartree): -424.199118
Enthalpy at 298.15 K (Hartree): -424.198174
Free energy at 298.15 K (Hartree): -424.242221
Heat capacity at 298.15 K (cal/mol K): 33.905
Atomization energy at 0 K (kcal/mol): -1975.5746620291
Atomization energy at 298.15 K (kcal/mol): -1988.590453707
Atomization enthalpy at 298.15 K (kcal/mol): -2000.445353735
Atomization free energy at 298.15 K (kcal/mol): -1834.0920903261