Molecule SMILES: CC1C2C3CC3C12O
Rotational constants A, B, C (GHz): 2.589, 2.43939, 1.66086
Dipole moment mu (Debye): 1.1588
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 856.0262
Zero-point vibrational energy (Hartree): 0.153017
Internal energy at 0 K (Hartree): -347.718005
Internal energy at 298.15 K (Hartree): -347.710363
Enthalpy at 298.15 K (Hartree): -347.709418
Free energy at 298.15 K (Hartree): -347.749429
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -1708.8902396281
Atomization energy at 298.15 K (kcal/mol): -1720.093157805
Atomization enthalpy at 298.15 K (kcal/mol): -1730.169069818
Atomization free energy at 298.15 K (kcal/mol): -1588.4813026721