Molecule SMILES: CCOC12COC1C2C
Rotational constants A, B, C (GHz): 3.06279, 1.03282, 0.90303
Dipole moment mu (Debye): 2.1498
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1401.4829
Zero-point vibrational energy (Hartree): 0.180346
Internal energy at 0 K (Hartree): -424.173348
Internal energy at 298.15 K (Hartree): -424.163709
Enthalpy at 298.15 K (Hartree): -424.162765
Free energy at 298.15 K (Hartree): -424.208341
Heat capacity at 298.15 K (cal/mol K): 35.26
Atomization energy at 0 K (kcal/mol): -1953.75554659
Atomization energy at 298.15 K (kcal/mol): -1966.3709875261
Atomization enthalpy at 298.15 K (kcal/mol): -1978.225887554
Atomization free energy at 298.15 K (kcal/mol): -1812.8320854061