Molecule SMILES: CCC1CC2CC2O1
Rotational constants A, B, C (GHz): 4.78856, 1.38611, 1.22167
Dipole moment mu (Debye): 1.3483
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1065.08
Zero-point vibrational energy (Hartree): 0.177847
Internal energy at 0 K (Hartree): -349.000578
Internal energy at 298.15 K (Hartree): -348.992764
Enthalpy at 298.15 K (Hartree): -348.99182
Free energy at 298.15 K (Hartree): -349.032886
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -1885.8647203711
Atomization energy at 298.15 K (kcal/mol): -1898.7368124881
Atomization enthalpy at 298.15 K (kcal/mol): -1909.99934402
Atomization free energy at 298.15 K (kcal/mol): -1752.6395395991