Molecule SMILES: CCC12CCC1(C)C2C
Rotational constants A, B, C (GHz): 2.04128, 1.42235, 1.117
Dipole moment mu (Debye): 0.3046
Isotropic polarizability alpha (Bohr^3): 93.61
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1299.9477
Zero-point vibrational energy (Hartree): 0.227776
Internal energy at 0 K (Hartree): -352.34584
Internal energy at 298.15 K (Hartree): -352.335439
Enthalpy at 298.15 K (Hartree): -352.334495
Free energy at 298.15 K (Hartree): -352.380708
Heat capacity at 298.15 K (cal/mol K): 39.439
Atomization energy at 0 K (kcal/mol): -2334.6622947161
Atomization energy at 298.15 K (kcal/mol): -2350.3550397881
Atomization enthalpy at 298.15 K (kcal/mol): -2364.581923836
Atomization free energy at 298.15 K (kcal/mol): -2167.4305187071