Molecule SMILES: C1OC11C2CC1C1OC21
Rotational constants A, B, C (GHz): 3.03133, 1.89048, 1.5424
Dipole moment mu (Debye): 3.5435
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 892.4071
Zero-point vibrational energy (Hartree): 0.137176
Internal energy at 0 K (Hartree): -421.745421
Internal energy at 298.15 K (Hartree): -421.739006
Enthalpy at 298.15 K (Hartree): -421.738062
Free energy at 298.15 K (Hartree): -421.775871
Heat capacity at 298.15 K (cal/mol K): 26.955
Atomization energy at 0 K (kcal/mol): -1685.9127425751
Atomization energy at 298.15 K (kcal/mol): -1696.9970615511
Atomization enthalpy at 298.15 K (kcal/mol): -1706.479977559
Atomization free energy at 298.15 K (kcal/mol): -1568.880431548