Molecule SMILES: C1OC11CC2C3OC1C23
Rotational constants A, B, C (GHz): 3.68189, 1.58521, 1.43067
Dipole moment mu (Debye): 1.1249
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 935.0887
Zero-point vibrational energy (Hartree): 0.137224
Internal energy at 0 K (Hartree): -421.764224
Internal energy at 298.15 K (Hartree): -421.757664
Enthalpy at 298.15 K (Hartree): -421.75672
Free energy at 298.15 K (Hartree): -421.795085
Heat capacity at 298.15 K (cal/mol K): 26.993
Atomization energy at 0 K (kcal/mol): -1697.7117943021
Atomization energy at 298.15 K (kcal/mol): -1708.7051244731
Atomization enthalpy at 298.15 K (kcal/mol): -1718.188040481
Atomization free energy at 298.15 K (kcal/mol): -1580.9373894741