Molecule SMILES: CC12C3C4C3C1(C)C24
Rotational constants A, B, C (GHz): 2.89616, 2.64397, 1.81658
Dipole moment mu (Debye): 0.2696
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 812.4817
Zero-point vibrational energy (Hartree): 0.152698
Internal energy at 0 K (Hartree): -310.568814
Internal energy at 298.15 K (Hartree): -310.561543
Enthalpy at 298.15 K (Hartree): -310.560599
Free energy at 298.15 K (Hartree): -310.599675
Heat capacity at 298.15 K (cal/mol K): 28.913
Atomization energy at 0 K (kcal/mol): -1751.947397172
Atomization energy at 298.15 K (kcal/mol): -1763.383748697
Atomization enthalpy at 298.15 K (kcal/mol): -1773.460288219
Atomization free energy at 298.15 K (kcal/mol): -1631.441196321