Molecule SMILES: CC1CC2CCOC2C1
Rotational constants A, B, C (GHz): 3.22716, 1.22344, 1.05635
Dipole moment mu (Debye): 1.5079
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1250.3957
Zero-point vibrational energy (Hartree): 0.208848
Internal energy at 0 K (Hartree): -388.322922
Internal energy at 298.15 K (Hartree): -388.314698
Enthalpy at 298.15 K (Hartree): -388.313754
Free energy at 298.15 K (Hartree): -388.355729
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -2183.9478106051
Atomization energy at 298.15 K (kcal/mol): -2199.2289097731
Atomization enthalpy at 298.15 K (kcal/mol): -2212.269801811
Atomization free energy at 298.15 K (kcal/mol): -2028.5376766471