Molecule SMILES: C1OC1C12CC1C1OC21
Rotational constants A, B, C (GHz): 4.38306, 1.18416, 1.11071
Dipole moment mu (Debye): 1.5804
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1106.2519
Zero-point vibrational energy (Hartree): 0.135186
Internal energy at 0 K (Hartree): -421.714736
Internal energy at 298.15 K (Hartree): -421.707401
Enthalpy at 298.15 K (Hartree): -421.706456
Free energy at 298.15 K (Hartree): -421.746857
Heat capacity at 298.15 K (cal/mol K): 28.753
Atomization energy at 0 K (kcal/mol): -1666.6576289101
Atomization energy at 298.15 K (kcal/mol): -1677.1646396061
Atomization enthalpy at 298.15 K (kcal/mol): -1686.646928105
Atomization free energy at 298.15 K (kcal/mol): -1550.6738854221