Molecule SMILES: C1OC23CCOC2CC13
Rotational constants A, B, C (GHz): 3.13879, 1.66552, 1.3453
Dipole moment mu (Debye): 1.837
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 990.5864
Zero-point vibrational energy (Hartree): 0.161262
Internal energy at 0 K (Hartree): -422.996531
Internal energy at 298.15 K (Hartree): -422.989398
Enthalpy at 298.15 K (Hartree): -422.988454
Free energy at 298.15 K (Hartree): -423.028082
Heat capacity at 298.15 K (cal/mol K): 28.615
Atomization energy at 0 K (kcal/mol): -1843.1439076511
Atomization energy at 298.15 K (kcal/mol): -1855.554780653
Atomization enthalpy at 298.15 K (kcal/mol): -1866.223688671
Atomization free energy at 298.15 K (kcal/mol): -1713.431522261