Molecule SMILES: CC1OC2(C)C3OC1C23
Rotational constants A, B, C (GHz): 2.95476, 1.71509, 1.33592
Dipole moment mu (Debye): 1.9194
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1015.6361
Zero-point vibrational energy (Hartree): 0.158793
Internal energy at 0 K (Hartree): -422.988787
Internal energy at 298.15 K (Hartree): -422.981009
Enthalpy at 298.15 K (Hartree): -422.980065
Free energy at 298.15 K (Hartree): -423.02054
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1838.2844779551
Atomization energy at 298.15 K (kcal/mol): -1850.290607652
Atomization enthalpy at 298.15 K (kcal/mol): -1860.9595156701
Atomization free energy at 298.15 K (kcal/mol): -1708.6988493831