Molecule SMILES: C1OC2C3CC12C1OC31
Rotational constants A, B, C (GHz): 3.48884, 1.75616, 1.61506
Dipole moment mu (Debye): 2.2348
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 870.4155
Zero-point vibrational energy (Hartree): 0.138166
Internal energy at 0 K (Hartree): -421.712327
Internal energy at 298.15 K (Hartree): -421.706365
Enthalpy at 298.15 K (Hartree): -421.705421
Free energy at 298.15 K (Hartree): -421.742263
Heat capacity at 298.15 K (cal/mol K): 25.904
Atomization energy at 0 K (kcal/mol): -1665.1459597291
Atomization energy at 298.15 K (kcal/mol): -1676.5145402821
Atomization enthalpy at 298.15 K (kcal/mol): -1685.99745629
Atomization free energy at 298.15 K (kcal/mol): -1547.7911090761