Molecule SMILES: C1OC2C3C4CC12OC34
Rotational constants A, B, C (GHz): 3.3982, 1.92058, 1.77996
Dipole moment mu (Debye): 2.4835
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 829.8335
Zero-point vibrational energy (Hartree): 0.138967
Internal energy at 0 K (Hartree): -421.763036
Internal energy at 298.15 K (Hartree): -421.757238
Enthalpy at 298.15 K (Hartree): -421.756294
Free energy at 298.15 K (Hartree): -421.792806
Heat capacity at 298.15 K (cal/mol K): 25.345
Atomization energy at 0 K (kcal/mol): -1696.9663136101
Atomization energy at 298.15 K (kcal/mol): -1708.437805639
Atomization enthalpy at 298.15 K (kcal/mol): -1717.920721647
Atomization free energy at 298.15 K (kcal/mol): -1579.507296463