Molecule SMILES: CC1(C)C2CC3OC1C23
Rotational constants A, B, C (GHz): 2.80081, 1.61792, 1.60192
Dipole moment mu (Debye): 1.6807
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 994.4907
Zero-point vibrational energy (Hartree): 0.183016
Internal energy at 0 K (Hartree): -387.049663
Internal energy at 298.15 K (Hartree): -387.041822
Enthalpy at 298.15 K (Hartree): -387.040878
Free energy at 298.15 K (Hartree): -387.081278
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -2012.8179486881
Atomization energy at 298.15 K (kcal/mol): -2026.5622783151
Atomization enthalpy at 298.15 K (kcal/mol): -2038.417178343
Atomization free energy at 298.15 K (kcal/mol): -1870.0307857741