Molecule SMILES: COC1(C)C2C3OC1C23
Rotational constants A, B, C (GHz): 2.82356, 1.7312, 1.37648
Dipole moment mu (Debye): 1.8924
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 997.6358
Zero-point vibrational energy (Hartree): 0.157644
Internal energy at 0 K (Hartree): -422.943702
Internal energy at 298.15 K (Hartree): -422.935439
Enthalpy at 298.15 K (Hartree): -422.934494
Free energy at 298.15 K (Hartree): -422.976361
Heat capacity at 298.15 K (cal/mol K): 31.949
Atomization energy at 0 K (kcal/mol): -1809.99323469
Atomization energy at 298.15 K (kcal/mol): -1821.6950225221
Atomization enthalpy at 298.15 K (kcal/mol): -1832.363303031
Atomization free energy at 298.15 K (kcal/mol): -1680.9761292721