Molecule SMILES: O=CC12CC3C1CCC23
Rotational constants A, B, C (GHz): 2.92784, 1.51322, 1.28378
Dipole moment mu (Debye): 3.0547
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1045.1053
Zero-point vibrational energy (Hartree): 0.160978
Internal energy at 0 K (Hartree): -385.867955
Internal energy at 298.15 K (Hartree): -385.860613
Enthalpy at 298.15 K (Hartree): -385.859669
Free energy at 298.15 K (Hartree): -385.899954
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1899.13716323
Atomization energy at 298.15 K (kcal/mol): -1911.4175143601
Atomization enthalpy at 298.15 K (kcal/mol): -1922.086422378
Atomization free energy at 298.15 K (kcal/mol): -1769.9619255441