Molecule SMILES: CC1C2C3CC3(CO)C12
Rotational constants A, B, C (GHz): 2.60535, 1.47316, 1.16297
Dipole moment mu (Debye): 1.4154
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1143.445
Zero-point vibrational energy (Hartree): 0.182675
Internal energy at 0 K (Hartree): -387.04004
Internal energy at 298.15 K (Hartree): -387.031261
Enthalpy at 298.15 K (Hartree): -387.030317
Free energy at 298.15 K (Hartree): -387.0734
Heat capacity at 298.15 K (cal/mol K): 34.107
Atomization energy at 0 K (kcal/mol): -2006.779429581
Atomization energy at 298.15 K (kcal/mol): -2019.9351557661
Atomization enthalpy at 298.15 K (kcal/mol): -2031.790055794
Atomization free energy at 298.15 K (kcal/mol): -1865.0872698721