Molecule SMILES: CC12CC3C4C(CC14)C23
Rotational constants A, B, C (GHz): 2.63944, 2.20321, 1.63635
Dipole moment mu (Debye): 0.0224
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3482
Electronic spatial extent r2 (Bohr^2): 921.4201
Zero-point vibrational energy (Hartree): 0.185486
Internal energy at 0 K (Hartree): -349.916994
Internal energy at 298.15 K (Hartree): -349.910294
Enthalpy at 298.15 K (Hartree): -349.90935
Free energy at 298.15 K (Hartree): -349.947459
Heat capacity at 298.15 K (cal/mol K): 29.327
Atomization energy at 0 K (kcal/mol): -2066.24280993
Atomization energy at 298.15 K (kcal/mol): -2080.7037548351
Atomization enthalpy at 298.15 K (kcal/mol): -2092.558654863
Atomization free energy at 298.15 K (kcal/mol): -1922.990035338