Molecule SMILES: C1CC12COCO2
Rotational constants A, B, C (GHz): 5.64441, 2.38734, 2.03728
Dipole moment mu (Debye): 1.3114
Isotropic polarizability alpha (Bohr^3): 56.71
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 667.7131
Zero-point vibrational energy (Hartree): 0.125896
Internal energy at 0 K (Hartree): -345.632155
Internal energy at 298.15 K (Hartree): -345.625882
Enthalpy at 298.15 K (Hartree): -345.624937
Free energy at 298.15 K (Hartree): -345.662711
Heat capacity at 298.15 K (cal/mol K): 23.157
Atomization energy at 0 K (kcal/mol): -1422.5334100771
Atomization energy at 298.15 K (kcal/mol): -1431.928474825
Atomization enthalpy at 298.15 K (kcal/mol): -1440.226026332
Atomization free energy at 298.15 K (kcal/mol): -1323.821851814