Molecule SMILES: CC1CC2COC1C2
Rotational constants A, B, C (GHz): 3.22286, 2.13458, 1.93571
Dipole moment mu (Debye): 1.575
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 828.3393
Zero-point vibrational energy (Hartree): 0.180289
Internal energy at 0 K (Hartree): -349.024228
Internal energy at 298.15 K (Hartree): -349.01738
Enthalpy at 298.15 K (Hartree): -349.016436
Free energy at 298.15 K (Hartree): -349.054884
Heat capacity at 298.15 K (cal/mol K): 27.919
Atomization energy at 0 K (kcal/mol): -1900.705308221
Atomization energy at 298.15 K (kcal/mol): -1914.1835740321
Atomization enthalpy at 298.15 K (kcal/mol): -1925.446105564
Atomization free energy at 298.15 K (kcal/mol): -1766.4434825811