Molecule SMILES: O=CC1CC2CCC12
Rotational constants A, B, C (GHz): 4.37083, 1.45679, 1.27837
Dipole moment mu (Debye): 2.9929
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 985.542
Zero-point vibrational energy (Hartree): 0.154324
Internal energy at 0 K (Hartree): -347.783313
Internal energy at 298.15 K (Hartree): -347.775928
Enthalpy at 298.15 K (Hartree): -347.774984
Free energy at 298.15 K (Hartree): -347.815927
Heat capacity at 298.15 K (cal/mol K): 27.618
Atomization energy at 0 K (kcal/mol): -1749.8715974001
Atomization energy at 298.15 K (kcal/mol): -1761.23578539
Atomization enthalpy at 298.15 K (kcal/mol): -1771.312324912
Atomization free energy at 298.15 K (kcal/mol): -1630.209396154