Molecule SMILES: OC12CC3C(C1)C23C=O
Rotational constants A, B, C (GHz): 2.51794, 1.74908, 1.41219
Dipole moment mu (Debye): 3.3138
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 967.9336
Zero-point vibrational energy (Hartree): 0.135708
Internal energy at 0 K (Hartree): -421.790969
Internal energy at 298.15 K (Hartree): -421.783295
Enthalpy at 298.15 K (Hartree): -421.78235
Free energy at 298.15 K (Hartree): -421.82325
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1714.4945225071
Atomization energy at 298.15 K (kcal/mol): -1724.7888076521
Atomization enthalpy at 298.15 K (kcal/mol): -1734.271096151
Atomization free energy at 298.15 K (kcal/mol): -1598.611180459