Molecule SMILES: CC12CCC1(CC=O)O2
Rotational constants A, B, C (GHz): 3.35174, 1.02565, 0.89592
Dipole moment mu (Debye): 3.1885
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1338.7483
Zero-point vibrational energy (Hartree): 0.156277
Internal energy at 0 K (Hartree): -423.010073
Internal energy at 298.15 K (Hartree): -423.000813
Enthalpy at 298.15 K (Hartree): -422.999869
Free energy at 298.15 K (Hartree): -423.044892
Heat capacity at 298.15 K (cal/mol K): 33.668
Atomization energy at 0 K (kcal/mol): -1851.6416345291
Atomization energy at 298.15 K (kcal/mol): -1862.7177958881
Atomization enthalpy at 298.15 K (kcal/mol): -1873.386703906
Atomization free energy at 298.15 K (kcal/mol): -1723.9799485511