Molecule SMILES: CC12CC(C=O)C1CO2
Rotational constants A, B, C (GHz): 3.32531, 1.28949, 1.0916
Dipole moment mu (Debye): 3.0099
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1147.4348
Zero-point vibrational energy (Hartree): 0.157722
Internal energy at 0 K (Hartree): -423.006256
Internal energy at 298.15 K (Hartree): -422.997637
Enthalpy at 298.15 K (Hartree): -422.996693
Free energy at 298.15 K (Hartree): -423.039855
Heat capacity at 298.15 K (cal/mol K): 32.099
Atomization energy at 0 K (kcal/mol): -1849.2464326761
Atomization energy at 298.15 K (kcal/mol): -1860.7248273041
Atomization enthalpy at 298.15 K (kcal/mol): -1871.393735322
Atomization free energy at 298.15 K (kcal/mol): -1720.819185718