Molecule SMILES: OCC1C2CCOCC12
Rotational constants A, B, C (GHz): 2.57282, 1.28853, 1.17923
Dipole moment mu (Debye): 2.4527
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1172.5352
Zero-point vibrational energy (Hartree): 0.184731
Internal energy at 0 K (Hartree): -424.207911
Internal energy at 298.15 K (Hartree): -424.199352
Enthalpy at 298.15 K (Hartree): -424.198408
Free energy at 298.15 K (Hartree): -424.241279
Heat capacity at 298.15 K (cal/mol K): 32.869
Atomization energy at 0 K (kcal/mol): -1975.4441401571
Atomization energy at 298.15 K (kcal/mol): -1988.737290813
Atomization enthalpy at 298.15 K (kcal/mol): -2000.592190841
Atomization free energy at 298.15 K (kcal/mol): -1833.500976848