Molecule SMILES: C1C2CC34CC(C3)C1C24
Rotational constants A, B, C (GHz): 2.83552, 2.14492, 1.72758
Dipole moment mu (Debye): 0.2136
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 892.3126
Zero-point vibrational energy (Hartree): 0.186453
Internal energy at 0 K (Hartree): -349.830759
Internal energy at 298.15 K (Hartree): -349.824681
Enthalpy at 298.15 K (Hartree): -349.823737
Free energy at 298.15 K (Hartree): -349.860547
Heat capacity at 298.15 K (cal/mol K): 28.201
Atomization energy at 0 K (kcal/mol): -2012.129571315
Atomization energy at 298.15 K (kcal/mol): -2026.9808268181
Atomization enthalpy at 298.15 K (kcal/mol): -2038.835726846
Atomization free energy at 298.15 K (kcal/mol): -1868.4519731301