Molecule SMILES: CC12CCC1C2(O)C=O
Rotational constants A, B, C (GHz): 2.43887, 1.56287, 1.25567
Dipole moment mu (Debye): 2.2046
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1079.3178
Zero-point vibrational energy (Hartree): 0.157162
Internal energy at 0 K (Hartree): -423.01027
Internal energy at 298.15 K (Hartree): -423.001294
Enthalpy at 298.15 K (Hartree): -423.00035
Free energy at 298.15 K (Hartree): -423.043259
Heat capacity at 298.15 K (cal/mol K): 34.268
Atomization energy at 0 K (kcal/mol): -1851.7652538021
Atomization energy at 298.15 K (kcal/mol): -1863.0196277171
Atomization enthalpy at 298.15 K (kcal/mol): -1873.6885357351
Atomization free energy at 298.15 K (kcal/mol): -1722.9552263541