Molecule SMILES: CC1C2CC(C=O)C12
Rotational constants A, B, C (GHz): 3.00672, 2.0157, 1.55102
Dipole moment mu (Debye): 2.5748
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 884.297
Zero-point vibrational energy (Hartree): 0.153225
Internal energy at 0 K (Hartree): -347.782151
Internal energy at 298.15 K (Hartree): -347.774365
Enthalpy at 298.15 K (Hartree): -347.77342
Free energy at 298.15 K (Hartree): -347.814299
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1749.1424319421
Atomization energy at 298.15 K (kcal/mol): -1760.2549888231
Atomization enthalpy at 298.15 K (kcal/mol): -1770.330900836
Atomization free energy at 298.15 K (kcal/mol): -1629.1878115021