Molecule SMILES: CC1C2CC3(CC3)CC12
Rotational constants A, B, C (GHz): 2.84174, 1.36171, 1.25707
Dipole moment mu (Debye): 0.1606
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1154.9406
Zero-point vibrational energy (Hartree): 0.207349
Internal energy at 0 K (Hartree): -351.146164
Internal energy at 298.15 K (Hartree): -351.137622
Enthalpy at 298.15 K (Hartree): -351.136678
Free energy at 298.15 K (Hartree): -351.179017
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -2209.706427546
Atomization energy at 298.15 K (kcal/mol): -2224.7886063611
Atomization enthalpy at 298.15 K (kcal/mol): -2237.829498399
Atomization free energy at 298.15 K (kcal/mol): -2054.581182674