Molecule SMILES: CC1C2OC2C2CC1C2
Rotational constants A, B, C (GHz): 2.41949, 1.96354, 1.4574
Dipole moment mu (Debye): 1.7331
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 993.2312
Zero-point vibrational energy (Hartree): 0.18521
Internal energy at 0 K (Hartree): -387.074938
Internal energy at 298.15 K (Hartree): -387.067596
Enthalpy at 298.15 K (Hartree): -387.066652
Free energy at 298.15 K (Hartree): -387.106198
Heat capacity at 298.15 K (cal/mol K): 30.7
Atomization energy at 0 K (kcal/mol): -2028.678238663
Atomization energy at 298.15 K (kcal/mol): -2042.735695281
Atomization enthalpy at 298.15 K (kcal/mol): -2054.590595309
Atomization free energy at 298.15 K (kcal/mol): -1885.668310054