Molecule SMILES: CC12CCC1C(O2)C=O
Rotational constants A, B, C (GHz): 2.92691, 1.40801, 1.13952
Dipole moment mu (Debye): 3.3749
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1121.9604
Zero-point vibrational energy (Hartree): 0.15742
Internal energy at 0 K (Hartree): -423.007633
Internal energy at 298.15 K (Hartree): -422.999002
Enthalpy at 298.15 K (Hartree): -422.998058
Free energy at 298.15 K (Hartree): -423.041188
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1850.1105125691
Atomization energy at 298.15 K (kcal/mol): -1861.5813770891
Atomization enthalpy at 298.15 K (kcal/mol): -1872.2502851071
Atomization free energy at 298.15 K (kcal/mol): -1721.6556552151