Molecule SMILES: CC1C2CCC(C)C12
Rotational constants A, B, C (GHz): 2.57887, 2.04136, 1.62742
Dipole moment mu (Debye): 0.1498
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 953.4327
Zero-point vibrational energy (Hartree): 0.202054
Internal energy at 0 K (Hartree): -313.077873
Internal energy at 298.15 K (Hartree): -313.069676
Enthalpy at 298.15 K (Hartree): -313.068732
Free energy at 298.15 K (Hartree): -313.10996
Heat capacity at 298.15 K (cal/mol K): 32.088
Atomization energy at 0 K (kcal/mol): -2070.701261375
Atomization energy at 298.15 K (kcal/mol): -2085.1107505421
Atomization enthalpy at 298.15 K (kcal/mol): -2097.559274084
Atomization free energy at 298.15 K (kcal/mol): -1924.222463014