Molecule SMILES: CCC12CC3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.5133, 1.46069, 1.31378
Dipole moment mu (Debye): 0.1558
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1066.8736
Zero-point vibrational energy (Hartree): 0.183751
Internal energy at 0 K (Hartree): -349.888112
Internal energy at 298.15 K (Hartree): -349.880633
Enthalpy at 298.15 K (Hartree): -349.879689
Free energy at 298.15 K (Hartree): -349.919854
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -2048.119094992
Atomization energy at 298.15 K (kcal/mol): -2062.0912103861
Atomization enthalpy at 298.15 K (kcal/mol): -2073.946110414
Atomization free energy at 298.15 K (kcal/mol): -1905.667649393