Molecule SMILES: OC12CCC(C1)OC2
Rotational constants A, B, C (GHz): 3.2733, 2.23979, 1.89022
Dipole moment mu (Debye): 1.5764
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 784.779
Zero-point vibrational energy (Hartree): 0.15619
Internal energy at 0 K (Hartree): -384.950042
Internal energy at 298.15 K (Hartree): -384.943361
Enthalpy at 298.15 K (Hartree): -384.942417
Free energy at 298.15 K (Hartree): -384.980369
Heat capacity at 298.15 K (cal/mol K): 27.407
Atomization energy at 0 K (kcal/mol): -1717.8196926981
Atomization energy at 298.15 K (kcal/mol): -1729.625019515
Atomization enthalpy at 298.15 K (kcal/mol): -1739.701559037
Atomization free energy at 298.15 K (kcal/mol): -1596.4663546971