Molecule SMILES: C1C2OC3CC(C3)OC12
Rotational constants A, B, C (GHz): 2.85476, 1.87182, 1.47961
Dipole moment mu (Debye): 1.4356
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 941.7249
Zero-point vibrational energy (Hartree): 0.160783
Internal energy at 0 K (Hartree): -422.97657
Internal energy at 298.15 K (Hartree): -422.969542
Enthalpy at 298.15 K (Hartree): -422.968597
Free energy at 298.15 K (Hartree): -423.007845
Heat capacity at 298.15 K (cal/mol K): 29.125
Atomization energy at 0 K (kcal/mol): -1830.6182005021
Atomization energy at 298.15 K (kcal/mol): -1843.0949619491
Atomization enthalpy at 298.15 K (kcal/mol): -1853.763242458
Atomization free energy at 298.15 K (kcal/mol): -1700.7326226281