Molecule SMILES: CC12CC3C4C3C1(C)C24
Rotational constants A, B, C (GHz): 2.48864, 2.00718, 1.46004
Dipole moment mu (Debye): 0.1435
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 997.9591
Zero-point vibrational energy (Hartree): 0.183315
Internal energy at 0 K (Hartree): -349.925172
Internal energy at 298.15 K (Hartree): -349.917345
Enthalpy at 298.15 K (Hartree): -349.916401
Free energy at 298.15 K (Hartree): -349.956741
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -2071.374578532
Atomization energy at 298.15 K (kcal/mol): -2085.1283207941
Atomization enthalpy at 298.15 K (kcal/mol): -2096.983220822
Atomization free energy at 298.15 K (kcal/mol): -1928.8145738761