Molecule SMILES: C1CC1C12CC(C1)CO2
Rotational constants A, B, C (GHz): 3.65205, 1.27987, 1.18408
Dipole moment mu (Debye): 1.413
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1139.5675
Zero-point vibrational energy (Hartree): 0.184382
Internal energy at 0 K (Hartree): -387.057413
Internal energy at 298.15 K (Hartree): -387.049783
Enthalpy at 298.15 K (Hartree): -387.048838
Free energy at 298.15 K (Hartree): -387.089764
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -2017.6811434381
Atomization energy at 298.15 K (kcal/mol): -2031.5578774641
Atomization enthalpy at 298.15 K (kcal/mol): -2043.412149983
Atomization free energy at 298.15 K (kcal/mol): -1875.3558271481