Molecule SMILES: OCC1COC2CC12
Rotational constants A, B, C (GHz): 4.20625, 1.52921, 1.27432
Dipole moment mu (Debye): 2.5505
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 972.1925
Zero-point vibrational energy (Hartree): 0.15494
Internal energy at 0 K (Hartree): -384.917231
Internal energy at 298.15 K (Hartree): -384.90975
Enthalpy at 298.15 K (Hartree): -384.908805
Free energy at 298.15 K (Hartree): -384.949009
Heat capacity at 298.15 K (cal/mol K): 28.588
Atomization energy at 0 K (kcal/mol): -1697.2304948991
Atomization energy at 298.15 K (kcal/mol): -1708.533814516
Atomization enthalpy at 298.15 K (kcal/mol): -1718.609726529
Atomization free energy at 298.15 K (kcal/mol): -1576.787672457