Molecule SMILES: OCC1CC2COC2C1
Rotational constants A, B, C (GHz): 4.00623, 0.98284, 0.87803
Dipole moment mu (Debye): 2.3835
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1360.0352
Zero-point vibrational energy (Hartree): 0.184011
Internal energy at 0 K (Hartree): -424.213542
Internal energy at 298.15 K (Hartree): -424.204996
Enthalpy at 298.15 K (Hartree): -424.204052
Free energy at 298.15 K (Hartree): -424.247278
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1978.9776433361
Atomization energy at 298.15 K (kcal/mol): -1992.2789516091
Atomization enthalpy at 298.15 K (kcal/mol): -2004.133851637
Atomization free energy at 298.15 K (kcal/mol): -1837.265403339