Molecule SMILES: CC1COCC2(CC2)C1
Rotational constants A, B, C (GHz): 2.66595, 1.32293, 1.01686
Dipole moment mu (Debye): 1.2758
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1273.1727
Zero-point vibrational energy (Hartree): 0.207234
Internal energy at 0 K (Hartree): -388.294239
Internal energy at 298.15 K (Hartree): -388.285553
Enthalpy at 298.15 K (Hartree): -388.284609
Free energy at 298.15 K (Hartree): -388.327102
Heat capacity at 298.15 K (cal/mol K): 34.718
Atomization energy at 0 K (kcal/mol): -2165.9489699581
Atomization energy at 298.15 K (kcal/mol): -2180.940159968
Atomization enthalpy at 298.15 K (kcal/mol): -2193.981052006
Atomization free energy at 298.15 K (kcal/mol): -2010.573976504