Molecule SMILES: CCC1C2C3CC2(C)C13
Rotational constants A, B, C (GHz): 3.38688, 1.1255, 0.99868
Dipole moment mu (Debye): 0.186
Isotropic polarizability alpha (Bohr^3): 90.77
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3679
Electronic spatial extent r2 (Bohr^2): 1331.7955
Zero-point vibrational energy (Hartree): 0.205505
Internal energy at 0 K (Hartree): -351.093488
Internal energy at 298.15 K (Hartree): -351.084656
Enthalpy at 298.15 K (Hartree): -351.083712
Free energy at 298.15 K (Hartree): -351.126772
Heat capacity at 298.15 K (cal/mol K): 34.796
Atomization energy at 0 K (kcal/mol): -2176.651763462
Atomization energy at 298.15 K (kcal/mol): -2191.5519646671
Atomization enthalpy at 298.15 K (kcal/mol): -2204.592856705
Atomization free energy at 298.15 K (kcal/mol): -2021.7969749691