Molecule SMILES: CC12CCOC3CC1C23
Rotational constants A, B, C (GHz): 2.62962, 1.81491, 1.36285
Dipole moment mu (Debye): 1.3288
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1025.4678
Zero-point vibrational energy (Hartree): 0.185216
Internal energy at 0 K (Hartree): -387.068142
Internal energy at 298.15 K (Hartree): -387.060667
Enthalpy at 298.15 K (Hartree): -387.059722
Free energy at 298.15 K (Hartree): -387.099484
Heat capacity at 298.15 K (cal/mol K): 31.155
Atomization energy at 0 K (kcal/mol): -2024.4136874991
Atomization energy at 298.15 K (kcal/mol): -2038.3876854201
Atomization enthalpy at 298.15 K (kcal/mol): -2050.241957939
Atomization free energy at 298.15 K (kcal/mol): -1881.4552146281