Molecule SMILES: C1C2C3C1C21CCOC31
Rotational constants A, B, C (GHz): 3.69853, 1.65087, 1.42742
Dipole moment mu (Debye): 1.5462
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 957.5493
Zero-point vibrational energy (Hartree): 0.161467
Internal energy at 0 K (Hartree): -385.794164
Internal energy at 298.15 K (Hartree): -385.787484
Enthalpy at 298.15 K (Hartree): -385.78654
Free energy at 298.15 K (Hartree): -385.82525
Heat capacity at 298.15 K (cal/mol K): 27.533
Atomization energy at 0 K (kcal/mol): -1852.8326466111
Atomization energy at 298.15 K (kcal/mol): -1865.5284086991
Atomization enthalpy at 298.15 K (kcal/mol): -1876.197316717
Atomization free energy at 298.15 K (kcal/mol): -1723.0844932081