Molecule SMILES: CC1C2CC3CC2OC13
Rotational constants A, B, C (GHz): 3.01944, 1.8018, 1.55559
Dipole moment mu (Debye): 1.4432
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 957.8885
Zero-point vibrational energy (Hartree): 0.187204
Internal energy at 0 K (Hartree): -387.085337
Internal energy at 298.15 K (Hartree): -387.078665
Enthalpy at 298.15 K (Hartree): -387.077721
Free energy at 298.15 K (Hartree): -387.116045
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -2035.203704754
Atomization energy at 298.15 K (kcal/mol): -2049.6815924021
Atomization enthalpy at 298.15 K (kcal/mol): -2061.53649243
Atomization free energy at 298.15 K (kcal/mol): -1891.8473911771