Molecule SMILES: CC1C2CC3CC3C12
Rotational constants A, B, C (GHz): 3.17502, 2.05147, 1.84867
Dipole moment mu (Debye): 0.2294
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 854.0542
Zero-point vibrational energy (Hartree): 0.179828
Internal energy at 0 K (Hartree): -311.844442
Internal energy at 298.15 K (Hartree): -311.837485
Enthalpy at 298.15 K (Hartree): -311.836541
Free energy at 298.15 K (Hartree): -311.875096
Heat capacity at 298.15 K (cal/mol K): 28.707
Atomization energy at 0 K (kcal/mol): -1924.56382791
Atomization energy at 298.15 K (kcal/mol): -1937.9743227491
Atomization enthalpy at 298.15 K (kcal/mol): -1949.236854281
Atomization free energy at 298.15 K (kcal/mol): -1790.556770924