Molecule SMILES: COC1(C)C2C3OC2C13
Rotational constants A, B, C (GHz): 3.5271, 1.36041, 1.17032
Dipole moment mu (Debye): 2.3731
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1098.01
Zero-point vibrational energy (Hartree): 0.157076
Internal energy at 0 K (Hartree): -422.917802
Internal energy at 298.15 K (Hartree): -422.909508
Enthalpy at 298.15 K (Hartree): -422.908564
Free energy at 298.15 K (Hartree): -422.950591
Heat capacity at 298.15 K (cal/mol K): 31.968
Atomization energy at 0 K (kcal/mol): -1793.7407515901
Atomization energy at 298.15 K (kcal/mol): -1805.4230866431
Atomization enthalpy at 298.15 K (kcal/mol): -1816.091994661
Atomization free energy at 298.15 K (kcal/mol): -1664.805222342