Molecule SMILES: O=C1C2CC3CCC1C23
Rotational constants A, B, C (GHz): 2.74873, 1.80858, 1.40455
Dipole moment mu (Debye): 3.0896
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 972.3511
Zero-point vibrational energy (Hartree): 0.161969
Internal energy at 0 K (Hartree): -385.899283
Internal energy at 298.15 K (Hartree): -385.892217
Enthalpy at 298.15 K (Hartree): -385.891272
Free energy at 298.15 K (Hartree): -385.931166
Heat capacity at 298.15 K (cal/mol K): 28.322
Atomization energy at 0 K (kcal/mol): -1918.7957651821
Atomization energy at 298.15 K (kcal/mol): -1931.2493087961
Atomization enthalpy at 298.15 K (kcal/mol): -1941.917589305
Atomization free energy at 298.15 K (kcal/mol): -1789.547736452