Molecule SMILES: CC1C2OCC11CCC21
Rotational constants A, B, C (GHz): 2.66607, 1.69461, 1.50108
Dipole moment mu (Debye): 1.835
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1008.7533
Zero-point vibrational energy (Hartree): 0.184665
Internal energy at 0 K (Hartree): -387.028042
Internal energy at 298.15 K (Hartree): -387.020626
Enthalpy at 298.15 K (Hartree): -387.019682
Free energy at 298.15 K (Hartree): -387.059308
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1999.2505765991
Atomization energy at 298.15 K (kcal/mol): -2013.261597551
Atomization enthalpy at 298.15 K (kcal/mol): -2025.116497579
Atomization free energy at 298.15 K (kcal/mol): -1856.244413044