Molecule SMILES: COC12C3CCC1OC23
Rotational constants A, B, C (GHz): 3.08546, 1.41998, 1.36812
Dipole moment mu (Debye): 0.9885
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1050.823
Zero-point vibrational energy (Hartree): 0.159985
Internal energy at 0 K (Hartree): -422.977813
Internal energy at 298.15 K (Hartree): -422.970039
Enthalpy at 298.15 K (Hartree): -422.969095
Free energy at 298.15 K (Hartree): -423.010098
Heat capacity at 298.15 K (cal/mol K): 30.226
Atomization energy at 0 K (kcal/mol): -1831.3981941891
Atomization energy at 298.15 K (kcal/mol): -1843.406833922
Atomization enthalpy at 298.15 K (kcal/mol): -1854.07574194
Atomization free energy at 298.15 K (kcal/mol): -1702.1464004051