Molecule SMILES: CC1C2CC1C(=O)C2
Rotational constants A, B, C (GHz): 3.95694, 1.72227, 1.57955
Dipole moment mu (Debye): 3.1819
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 886.9362
Zero-point vibrational energy (Hartree): 0.155442
Internal energy at 0 K (Hartree): -347.81689
Internal energy at 298.15 K (Hartree): -347.810003
Enthalpy at 298.15 K (Hartree): -347.809059
Free energy at 298.15 K (Hartree): -347.847671
Heat capacity at 298.15 K (cal/mol K): 27.54
Atomization energy at 0 K (kcal/mol): -1770.9414670931
Atomization energy at 298.15 K (kcal/mol): -1782.6181545651
Atomization enthalpy at 298.15 K (kcal/mol): -1792.694694087
Atomization free energy at 298.15 K (kcal/mol): -1650.1290418501