Molecule SMILES: O=CC12CCC1CC2
Rotational constants A, B, C (GHz): 3.34531, 1.88993, 1.50427
Dipole moment mu (Debye): 2.8091
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 894.3075
Zero-point vibrational energy (Hartree): 0.153998
Internal energy at 0 K (Hartree): -347.791486
Internal energy at 298.15 K (Hartree): -347.783992
Enthalpy at 298.15 K (Hartree): -347.783048
Free energy at 298.15 K (Hartree): -347.823941
Heat capacity at 298.15 K (cal/mol K): 28.025
Atomization energy at 0 K (kcal/mol): -1755.0002284571
Atomization energy at 298.15 K (kcal/mol): -1766.296017966
Atomization enthalpy at 298.15 K (kcal/mol): -1776.372557488
Atomization free energy at 298.15 K (kcal/mol): -1635.2382532801