Molecule SMILES: CC1CC2COC3C1C23
Rotational constants A, B, C (GHz): 2.51076, 1.75993, 1.68194
Dipole moment mu (Debye): 1.5745
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 971.0392
Zero-point vibrational energy (Hartree): 0.186016
Internal energy at 0 K (Hartree): -387.092715
Internal energy at 298.15 K (Hartree): -387.085441
Enthalpy at 298.15 K (Hartree): -387.084497
Free energy at 298.15 K (Hartree): -387.124126
Heat capacity at 298.15 K (cal/mol K): 30.121
Atomization energy at 0 K (kcal/mol): -2039.833466156
Atomization energy at 298.15 K (kcal/mol): -2053.9335933861
Atomization enthalpy at 298.15 K (kcal/mol): -2065.788493414
Atomization free energy at 298.15 K (kcal/mol): -1896.918291406