Molecule SMILES: COC12CCC3CC1C23
Rotational constants A, B, C (GHz): 3.20744, 1.44857, 1.24477
Dipole moment mu (Debye): 0.9139
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1097.5881
Zero-point vibrational energy (Hartree): 0.184006
Internal energy at 0 K (Hartree): -387.06006
Internal energy at 298.15 K (Hartree): -387.052137
Enthalpy at 298.15 K (Hartree): -387.051193
Free energy at 298.15 K (Hartree): -387.092257
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -2019.3421597611
Atomization energy at 298.15 K (kcal/mol): -2033.0350336501
Atomization enthalpy at 298.15 K (kcal/mol): -2044.889933678
Atomization free energy at 298.15 K (kcal/mol): -1876.9202070851