Molecule SMILES: CCc1c(coc1C)C
Rotational constants A, B, C (GHz): 1.88365, 1.67569, 0.95986
Dipole moment mu (Debye): 0.8028
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1296.0327
Zero-point vibrational energy (Hartree): 0.181331
Internal energy at 0 K (Hartree): -387.142633
Internal energy at 298.15 K (Hartree): -387.132654
Enthalpy at 298.15 K (Hartree): -387.131709
Free energy at 298.15 K (Hartree): -387.177662
Heat capacity at 298.15 K (cal/mol K): 36.163
Atomization energy at 0 K (kcal/mol): -2071.157460418
Atomization energy at 298.15 K (kcal/mol): -2083.5601758031
Atomization enthalpy at 298.15 K (kcal/mol): -2095.414448322
Atomization free energy at 298.15 K (kcal/mol): -1930.5126132301