Molecule SMILES: CCC1CC2CC12
Rotational constants A, B, C (GHz): 5.83126, 1.78524, 1.61462
Dipole moment mu (Debye): 0.2476
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 851.187
Zero-point vibrational energy (Hartree): 0.172426
Internal energy at 0 K (Hartree): -273.75898
Internal energy at 298.15 K (Hartree): -273.751839
Enthalpy at 298.15 K (Hartree): -273.750894
Free energy at 298.15 K (Hartree): -273.789971
Heat capacity at 298.15 K (cal/mol K): 27.427
Atomization energy at 0 K (kcal/mol): -1774.7837047
Atomization energy at 298.15 K (kcal/mol): -1787.1895576301
Atomization enthalpy at 298.15 K (kcal/mol): -1797.859093157
Atomization free energy at 298.15 K (kcal/mol): -1650.115236652