Molecule SMILES: OC12CC3C(C1)C3C2
Rotational constants A, B, C (GHz): 3.78941, 2.13472, 2.13064
Dipole moment mu (Debye): 1.3604
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 750.0304
Zero-point vibrational energy (Hartree): 0.156842
Internal energy at 0 K (Hartree): -347.815897
Internal energy at 298.15 K (Hartree): -347.809739
Enthalpy at 298.15 K (Hartree): -347.808794
Free energy at 298.15 K (Hartree): -347.845547
Heat capacity at 298.15 K (cal/mol K): 26.504
Atomization energy at 0 K (kcal/mol): -1770.318350656
Atomization energy at 298.15 K (kcal/mol): -1782.452492189
Atomization enthalpy at 298.15 K (kcal/mol): -1792.528404202
Atomization free energy at 298.15 K (kcal/mol): -1648.7962127341