Molecule SMILES: OC12COC3C1CCC23
Rotational constants A, B, C (GHz): 2.64335, 1.9603, 1.50721
Dipole moment mu (Debye): 2.3325
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 932.8588
Zero-point vibrational energy (Hartree): 0.161851
Internal energy at 0 K (Hartree): -423.014612
Internal energy at 298.15 K (Hartree): -423.00754
Enthalpy at 298.15 K (Hartree): -423.006596
Free energy at 298.15 K (Hartree): -423.045593
Heat capacity at 298.15 K (cal/mol K): 29.326
Atomization energy at 0 K (kcal/mol): -1854.4898978801
Atomization energy at 298.15 K (kcal/mol): -1866.939048931
Atomization enthalpy at 298.15 K (kcal/mol): -1877.607956949
Atomization free energy at 298.15 K (kcal/mol): -1724.41983236