Molecule SMILES: OC1CC2CC3C2OC13
Rotational constants A, B, C (GHz): 2.60896, 1.89739, 1.70049
Dipole moment mu (Debye): 1.6112
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 903.1902
Zero-point vibrational energy (Hartree): 0.162096
Internal energy at 0 K (Hartree): -422.993979
Internal energy at 298.15 K (Hartree): -422.98713
Enthalpy at 298.15 K (Hartree): -422.986185
Free energy at 298.15 K (Hartree): -423.024759
Heat capacity at 298.15 K (cal/mol K): 28.826
Atomization energy at 0 K (kcal/mol): -1841.5425046831
Atomization energy at 298.15 K (kcal/mol): -1854.131590241
Atomization enthalpy at 298.15 K (kcal/mol): -1864.79987075
Atomization free energy at 298.15 K (kcal/mol): -1711.3463098541