Molecule SMILES: CCC12CC1C(O2)C=O
Rotational constants A, B, C (GHz): 2.74259, 1.27075, 1.0169
Dipole moment mu (Debye): 3.08
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1231.3315
Zero-point vibrational energy (Hartree): 0.156861
Internal energy at 0 K (Hartree): -422.994328
Internal energy at 298.15 K (Hartree): -422.985303
Enthalpy at 298.15 K (Hartree): -422.984359
Free energy at 298.15 K (Hartree): -423.028698
Heat capacity at 298.15 K (cal/mol K): 32.971
Atomization energy at 0 K (kcal/mol): -1841.7615053241
Atomization energy at 298.15 K (kcal/mol): -1852.9851312981
Atomization enthalpy at 298.15 K (kcal/mol): -1863.654039316
Atomization free energy at 298.15 K (kcal/mol): -1713.8180678051