Molecule SMILES: CC1CC2CC12O
Rotational constants A, B, C (GHz): 3.59395, 2.70874, 2.08046
Dipole moment mu (Debye): 1.1359
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 711.0096
Zero-point vibrational energy (Hartree): 0.14786
Internal energy at 0 K (Hartree): -309.68896
Internal energy at 298.15 K (Hartree): -309.681821
Enthalpy at 298.15 K (Hartree): -309.680877
Free energy at 298.15 K (Hartree): -309.719504
Heat capacity at 298.15 K (cal/mol K): 27.502
Atomization energy at 0 K (kcal/mol): -1594.512291671
Atomization energy at 298.15 K (kcal/mol): -1605.1416666221
Atomization enthalpy at 298.15 K (kcal/mol): -1614.625837648
Atomization free energy at 298.15 K (kcal/mol): -1482.6782652