Molecule SMILES: CCC1CC2C3CC2C13
Rotational constants A, B, C (GHz): 4.27388, 1.09797, 1.02106
Dipole moment mu (Debye): 0.1375
Isotropic polarizability alpha (Bohr^3): 89.56
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3769
Electronic spatial extent r2 (Bohr^2): 1290.6122
Zero-point vibrational energy (Hartree): 0.208368
Internal energy at 0 K (Hartree): -351.128904
Internal energy at 298.15 K (Hartree): -351.120991
Enthalpy at 298.15 K (Hartree): -351.120047
Free energy at 298.15 K (Hartree): -351.161294
Heat capacity at 298.15 K (cal/mol K): 32.169
Atomization energy at 0 K (kcal/mol): -2198.875622206
Atomization energy at 298.15 K (kcal/mol): -2214.3525041821
Atomization enthalpy at 298.15 K (kcal/mol): -2227.39339622
Atomization free energy at 298.15 K (kcal/mol): -2043.4598406671