Molecule SMILES: C1C2C3C4COC2C1C34
Rotational constants A, B, C (GHz): 3.08225, 2.08196, 1.68649
Dipole moment mu (Debye): 1.4774
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 866.6521
Zero-point vibrational energy (Hartree): 0.164121
Internal energy at 0 K (Hartree): -385.864202
Internal energy at 298.15 K (Hartree): -385.858237
Enthalpy at 298.15 K (Hartree): -385.857293
Free energy at 298.15 K (Hartree): -385.894243
Heat capacity at 298.15 K (cal/mol K): 26.12
Atomization energy at 0 K (kcal/mol): -1896.782121953
Atomization energy at 298.15 K (kcal/mol): -1909.926552976
Atomization enthalpy at 298.15 K (kcal/mol): -1920.595460994
Atomization free energy at 298.15 K (kcal/mol): -1766.3782216451