Molecule SMILES: CC1C=CC23CC12CO3
Rotational constants A, B, C (GHz): 2.98125, 1.63822, 1.40474
Dipole moment mu (Debye): 1.9987
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 999.7034
Zero-point vibrational energy (Hartree): 0.160205
Internal energy at 0 K (Hartree): -385.838219
Internal energy at 298.15 K (Hartree): -385.830768
Enthalpy at 298.15 K (Hartree): -385.829824
Free energy at 298.15 K (Hartree): -385.869635
Heat capacity at 298.15 K (cal/mol K): 30.37
Atomization energy at 0 K (kcal/mol): -1880.477555606
Atomization energy at 298.15 K (kcal/mol): -1892.6895082551
Atomization enthalpy at 298.15 K (kcal/mol): -1903.358416273
Atomization free energy at 298.15 K (kcal/mol): -1750.9364801731