Molecule SMILES: COC1C2OC1(C)C2C
Rotational constants A, B, C (GHz): 2.3819, 1.31089, 1.12506
Dipole moment mu (Debye): 2.4919
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1240.8368
Zero-point vibrational energy (Hartree): 0.179518
Internal energy at 0 K (Hartree): -424.152608
Internal energy at 298.15 K (Hartree): -424.142842
Enthalpy at 298.15 K (Hartree): -424.141898
Free energy at 298.15 K (Hartree): -424.187147
Heat capacity at 298.15 K (cal/mol K): 35.947
Atomization energy at 0 K (kcal/mol): -1940.74100993
Atomization energy at 298.15 K (kcal/mol): -1953.276757223
Atomization enthalpy at 298.15 K (kcal/mol): -1965.131657251
Atomization free energy at 298.15 K (kcal/mol): -1799.53265966