Molecule SMILES: OC1C2CCC22OCC12
Rotational constants A, B, C (GHz): 2.4299, 1.90141, 1.26627
Dipole moment mu (Debye): 2.5201
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1020.6478
Zero-point vibrational energy (Hartree): 0.159961
Internal energy at 0 K (Hartree): -422.968887
Internal energy at 298.15 K (Hartree): -422.961269
Enthalpy at 298.15 K (Hartree): -422.960325
Free energy at 298.15 K (Hartree): -423.000761
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1825.7970488551
Atomization energy at 298.15 K (kcal/mol): -1837.9035799921
Atomization enthalpy at 298.15 K (kcal/mol): -1848.57248801
Atomization free energy at 298.15 K (kcal/mol): -1696.2873488721