Molecule SMILES: CC12CC34CCC(C13)C24
Rotational constants A, B, C (GHz): 3.69957, 1.58858, 1.32054
Dipole moment mu (Debye): 0.04
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.1026
HOMO-LUMO gap (Hartree): 0.364
Electronic spatial extent r2 (Bohr^2): 1037.7102
Zero-point vibrational energy (Hartree): 0.184472
Internal energy at 0 K (Hartree): -349.886742
Internal energy at 298.15 K (Hartree): -349.879546
Enthalpy at 298.15 K (Hartree): -349.878602
Free energy at 298.15 K (Hartree): -349.917739
Heat capacity at 298.15 K (cal/mol K): 30.456
Atomization energy at 0 K (kcal/mol): -2047.2594076621
Atomization energy at 298.15 K (kcal/mol): -2061.4091081031
Atomization enthalpy at 298.15 K (kcal/mol): -2073.264008131
Atomization free energy at 298.15 K (kcal/mol): -1904.340467858