Molecule SMILES: C1OC2C3CC12CCO3
Rotational constants A, B, C (GHz): 2.8685, 1.74027, 1.57719
Dipole moment mu (Debye): 1.8869
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 934.1076
Zero-point vibrational energy (Hartree): 0.161266
Internal energy at 0 K (Hartree): -422.903551
Internal energy at 298.15 K (Hartree): -422.89674
Enthalpy at 298.15 K (Hartree): -422.895796
Free energy at 298.15 K (Hartree): -422.934307
Heat capacity at 298.15 K (cal/mol K): 28.702
Atomization energy at 0 K (kcal/mol): -1784.7981208311
Atomization energy at 298.15 K (kcal/mol): -1797.4110517311
Atomization enthalpy at 298.15 K (kcal/mol): -1808.079959749
Atomization free energy at 298.15 K (kcal/mol): -1654.5868657861