Molecule SMILES: C1C2CCC1C21COC1
Rotational constants A, B, C (GHz): 3.26314, 1.4427, 1.2968
Dipole moment mu (Debye): 1.9581
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1064.1479
Zero-point vibrational energy (Hartree): 0.185259
Internal energy at 0 K (Hartree): -387.058156
Internal energy at 298.15 K (Hartree): -387.050729
Enthalpy at 298.15 K (Hartree): -387.049785
Free energy at 298.15 K (Hartree): -387.090114
Heat capacity at 298.15 K (cal/mol K): 29.937
Atomization energy at 0 K (kcal/mol): -2018.1473826251
Atomization energy at 298.15 K (kcal/mol): -2032.1515009781
Atomization enthalpy at 298.15 K (kcal/mol): -2044.006401006
Atomization free energy at 298.15 K (kcal/mol): -1875.5754552981