Molecule SMILES: C1OC23CC4C(C2)OC134
Rotational constants A, B, C (GHz): 2.89673, 2.11183, 1.88393
Dipole moment mu (Debye): 1.8064
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 816.6317
Zero-point vibrational energy (Hartree): 0.137942
Internal energy at 0 K (Hartree): -421.722508
Internal energy at 298.15 K (Hartree): -421.71654
Enthalpy at 298.15 K (Hartree): -421.715596
Free energy at 298.15 K (Hartree): -421.752392
Heat capacity at 298.15 K (cal/mol K): 25.949
Atomization energy at 0 K (kcal/mol): -1671.5346288581
Atomization energy at 298.15 K (kcal/mol): -1682.8994443571
Atomization enthalpy at 298.15 K (kcal/mol): -1692.382360365
Atomization free energy at 298.15 K (kcal/mol): -1554.1471477371