Molecule SMILES: C1C2CC3CC(C3)CC12
Rotational constants A, B, C (GHz): 2.47875, 1.78335, 1.37539
Dipole moment mu (Debye): 0.1511
Isotropic polarizability alpha (Bohr^3): 87.54
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1056.8611
Zero-point vibrational energy (Hartree): 0.210135
Internal energy at 0 K (Hartree): -351.141077
Internal energy at 298.15 K (Hartree): -351.133602
Enthalpy at 298.15 K (Hartree): -351.132658
Free energy at 298.15 K (Hartree): -351.172505
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -2206.514289263
Atomization energy at 298.15 K (kcal/mol): -2222.2660201811
Atomization enthalpy at 298.15 K (kcal/mol): -2235.306912219
Atomization free energy at 298.15 K (kcal/mol): -2050.4948440661