Molecule SMILES: C1CC2OC3C1C3O2
Rotational constants A, B, C (GHz): 3.13974, 2.8928, 2.38917
Dipole moment mu (Debye): 1.5081
Isotropic polarizability alpha (Bohr^3): 61.54
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 676.8236
Zero-point vibrational energy (Hartree): 0.134091
Internal energy at 0 K (Hartree): -383.732913
Internal energy at 298.15 K (Hartree): -383.727309
Enthalpy at 298.15 K (Hartree): -383.726365
Free energy at 298.15 K (Hartree): -383.762485
Heat capacity at 298.15 K (cal/mol K): 23.038
Atomization energy at 0 K (kcal/mol): -1581.9119109511
Atomization energy at 298.15 K (kcal/mol): -1592.615959473
Atomization enthalpy at 298.15 K (kcal/mol): -1601.506506985
Atomization free energy at 298.15 K (kcal/mol): -1473.455765427