Molecule SMILES: COC12CC3CCC1C23
Rotational constants A, B, C (GHz): 3.43332, 1.32875, 1.21794
Dipole moment mu (Debye): 0.9647
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1126.7203
Zero-point vibrational energy (Hartree): 0.1841
Internal energy at 0 K (Hartree): -387.063916
Internal energy at 298.15 K (Hartree): -387.055931
Enthalpy at 298.15 K (Hartree): -387.054987
Free energy at 298.15 K (Hartree): -387.09635
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -2021.7618344651
Atomization energy at 298.15 K (kcal/mol): -2035.4158027961
Atomization enthalpy at 298.15 K (kcal/mol): -2047.270702824
Atomization free energy at 298.15 K (kcal/mol): -1879.488601422