Molecule SMILES: CC12C3CC1COCC23
Rotational constants A, B, C (GHz): 2.54848, 1.64285, 1.54729
Dipole moment mu (Debye): 1.5373
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1015.9292
Zero-point vibrational energy (Hartree): 0.184932
Internal energy at 0 K (Hartree): -387.07134
Internal energy at 298.15 K (Hartree): -387.06368
Enthalpy at 298.15 K (Hartree): -387.062735
Free energy at 298.15 K (Hartree): -387.102931
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -2026.4204612811
Atomization energy at 298.15 K (kcal/mol): -2040.2783700371
Atomization enthalpy at 298.15 K (kcal/mol): -2052.132642556
Atomization free energy at 298.15 K (kcal/mol): -1883.6182381511