Molecule SMILES: CC12COC1(C)CCC2
Rotational constants A, B, C (GHz): 1.96868, 1.84942, 1.50689
Dipole moment mu (Debye): 1.6622
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1074.3158
Zero-point vibrational energy (Hartree): 0.206198
Internal energy at 0 K (Hartree): -388.307764
Internal energy at 298.15 K (Hartree): -388.298926
Enthalpy at 298.15 K (Hartree): -388.297982
Free energy at 298.15 K (Hartree): -388.340435
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -2174.4360291831
Atomization energy at 298.15 K (kcal/mol): -2189.331837825
Atomization enthalpy at 298.15 K (kcal/mol): -2202.372729863
Atomization free energy at 298.15 K (kcal/mol): -2018.940554001