Molecule SMILES: CC1=CCC2C3CC12O3
Rotational constants A, B, C (GHz): 2.71118, 1.76045, 1.30394
Dipole moment mu (Debye): 2.0468
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1025.8504
Zero-point vibrational energy (Hartree): 0.159708
Internal energy at 0 K (Hartree): -385.801688
Internal energy at 298.15 K (Hartree): -385.794284
Enthalpy at 298.15 K (Hartree): -385.79334
Free energy at 298.15 K (Hartree): -385.833115
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1857.5540243271
Atomization energy at 298.15 K (kcal/mol): -1869.7954698991
Atomization enthalpy at 298.15 K (kcal/mol): -1880.464377917
Atomization free energy at 298.15 K (kcal/mol): -1728.0198514931