Molecule SMILES: OC1C2CCC22COC12
Rotational constants A, B, C (GHz): 2.56394, 1.84645, 1.26791
Dipole moment mu (Debye): 2.7144
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1016.2061
Zero-point vibrational energy (Hartree): 0.160608
Internal energy at 0 K (Hartree): -422.968938
Internal energy at 298.15 K (Hartree): -422.961554
Enthalpy at 298.15 K (Hartree): -422.960609
Free energy at 298.15 K (Hartree): -423.000604
Heat capacity at 298.15 K (cal/mol K): 29.859
Atomization energy at 0 K (kcal/mol): -1825.8290518141
Atomization energy at 298.15 K (kcal/mol): -1838.082420057
Atomization enthalpy at 298.15 K (kcal/mol): -1848.750700566
Atomization free energy at 298.15 K (kcal/mol): -1696.188829959