Molecule SMILES: OC1C2CC3C2OCC13
Rotational constants A, B, C (GHz): 2.81861, 1.86474, 1.5125
Dipole moment mu (Debye): 1.5739
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 928.0397
Zero-point vibrational energy (Hartree): 0.162808
Internal energy at 0 K (Hartree): -423.012275
Internal energy at 298.15 K (Hartree): -423.005595
Enthalpy at 298.15 K (Hartree): -423.004651
Free energy at 298.15 K (Hartree): -423.042927
Heat capacity at 298.15 K (cal/mol K): 28.294
Atomization energy at 0 K (kcal/mol): -1853.0234093471
Atomization energy at 298.15 K (kcal/mol): -1865.7185439261
Atomization enthalpy at 298.15 K (kcal/mol): -1876.3874519441
Atomization free energy at 298.15 K (kcal/mol): -1722.7468933661