Molecule SMILES: CC12CC3C4CC1C4C23
Rotational constants A, B, C (GHz): 2.90323, 1.88114, 1.70387
Dipole moment mu (Debye): 0.1161
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 932.2405
Zero-point vibrational energy (Hartree): 0.185133
Internal energy at 0 K (Hartree): -349.89662
Internal energy at 298.15 K (Hartree): -349.889898
Enthalpy at 298.15 K (Hartree): -349.888953
Free energy at 298.15 K (Hartree): -349.927065
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -2053.457941564
Atomization energy at 298.15 K (kcal/mol): -2067.9050812711
Atomization enthalpy at 298.15 K (kcal/mol): -2079.75935379
Atomization free energy at 298.15 K (kcal/mol): -1910.1926167921