Molecule SMILES: COCC1(C)C2COC12
Rotational constants A, B, C (GHz): 2.71635, 1.18449, 0.96418
Dipole moment mu (Debye): 1.7553
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1314.6831
Zero-point vibrational energy (Hartree): 0.180916
Internal energy at 0 K (Hartree): -424.166037
Internal energy at 298.15 K (Hartree): -424.156604
Enthalpy at 298.15 K (Hartree): -424.15566
Free energy at 298.15 K (Hartree): -424.200541
Heat capacity at 298.15 K (cal/mol K): 34.739
Atomization energy at 0 K (kcal/mol): -1949.1678282911
Atomization energy at 298.15 K (kcal/mol): -1961.9125360811
Atomization enthalpy at 298.15 K (kcal/mol): -1973.767436109
Atomization free energy at 298.15 K (kcal/mol): -1807.937515206