Molecule SMILES: C1C2C3CC1CCOC23
Rotational constants A, B, C (GHz): 2.35011, 2.09038, 1.62738
Dipole moment mu (Debye): 1.3851
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 944.4674
Zero-point vibrational energy (Hartree): 0.187426
Internal energy at 0 K (Hartree): -387.094169
Internal energy at 298.15 K (Hartree): -387.087402
Enthalpy at 298.15 K (Hartree): -387.086458
Free energy at 298.15 K (Hartree): -387.124864
Heat capacity at 298.15 K (cal/mol K): 29.062
Atomization energy at 0 K (kcal/mol): -2040.7458642421
Atomization energy at 298.15 K (kcal/mol): -2055.1641385351
Atomization enthalpy at 298.15 K (kcal/mol): -2067.019038563
Atomization free energy at 298.15 K (kcal/mol): -1897.3813930481