Molecule SMILES: C1C2OC3(C12)C1COC31
Rotational constants A, B, C (GHz): 4.54347, 1.28358, 1.25285
Dipole moment mu (Debye): 2.9742
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1038.5562
Zero-point vibrational energy (Hartree): 0.135859
Internal energy at 0 K (Hartree): -421.718778
Internal energy at 298.15 K (Hartree): -421.711799
Enthalpy at 298.15 K (Hartree): -421.710855
Free energy at 298.15 K (Hartree): -421.750151
Heat capacity at 298.15 K (cal/mol K): 27.871
Atomization energy at 0 K (kcal/mol): -1669.1940202881
Atomization energy at 298.15 K (kcal/mol): -1679.9244241881
Atomization enthalpy at 298.15 K (kcal/mol): -1689.407340196
Atomization free energy at 298.15 K (kcal/mol): -1552.740900068