Molecule SMILES: COC12C3CC1CC23C
Rotational constants A, B, C (GHz): 2.35227, 1.6318, 1.26116
Dipole moment mu (Debye): 0.9253
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1119.9803
Zero-point vibrational energy (Hartree): 0.182032
Internal energy at 0 K (Hartree): -387.031856
Internal energy at 298.15 K (Hartree): -387.023095
Enthalpy at 298.15 K (Hartree): -387.022151
Free energy at 298.15 K (Hartree): -387.065037
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -2001.6438959251
Atomization energy at 298.15 K (kcal/mol): -2014.8109172721
Atomization enthalpy at 298.15 K (kcal/mol): -2026.6658173
Atomization free energy at 298.15 K (kcal/mol): -1859.839412105