Molecule SMILES: CC12CCCC1(O2)C=O
Rotational constants A, B, C (GHz): 2.35635, 1.60536, 1.15252
Dipole moment mu (Debye): 2.7436
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1115.6887
Zero-point vibrational energy (Hartree): 0.158292
Internal energy at 0 K (Hartree): -423.047379
Internal energy at 298.15 K (Hartree): -423.038804
Enthalpy at 298.15 K (Hartree): -423.03786
Free energy at 298.15 K (Hartree): -423.080366
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1875.051485283
Atomization energy at 298.15 K (kcal/mol): -1886.5574903071
Atomization enthalpy at 298.15 K (kcal/mol): -1897.2263983251
Atomization free energy at 298.15 K (kcal/mol): -1746.2402028171