Molecule SMILES: OC1CC11CC2COC12
Rotational constants A, B, C (GHz): 3.10934, 1.27996, 1.25747
Dipole moment mu (Debye): 1.7142
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1100.5771
Zero-point vibrational energy (Hartree): 0.159125
Internal energy at 0 K (Hartree): -422.964238
Internal energy at 298.15 K (Hartree): -422.956149
Enthalpy at 298.15 K (Hartree): -422.955205
Free energy at 298.15 K (Hartree): -422.997143
Heat capacity at 298.15 K (cal/mol K): 31.288
Atomization energy at 0 K (kcal/mol): -1822.8797595141
Atomization energy at 298.15 K (kcal/mol): -1834.690733912
Atomization enthalpy at 298.15 K (kcal/mol): -1845.35964193
Atomization free energy at 298.15 K (kcal/mol): -1694.01702131