Molecule SMILES: C1C2CC3CC2CC13
Rotational constants A, B, C (GHz): 3.00014, 3.00012, 2.36572
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.0974
HOMO-LUMO gap (Hartree): 0.3749
Electronic spatial extent r2 (Bohr^2): 725.6712
Zero-point vibrational energy (Hartree): 0.18357
Internal energy at 0 K (Hartree): -311.870807
Internal energy at 298.15 K (Hartree): -311.865537
Enthalpy at 298.15 K (Hartree): -311.864593
Free energy at 298.15 K (Hartree): -311.899707
Heat capacity at 298.15 K (cal/mol K): 24.332
Atomization energy at 0 K (kcal/mol): -1941.108102695
Atomization energy at 298.15 K (kcal/mol): -1955.5772052171
Atomization enthalpy at 298.15 K (kcal/mol): -1966.839736749
Atomization free energy at 298.15 K (kcal/mol): -1806.000394923