Molecule SMILES: C1C2C3CC=CCC2C13
Rotational constants A, B, C (GHz): 3.0032, 1.66745, 1.24485
Dipole moment mu (Debye): 0.0699
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1063.8787
Zero-point vibrational energy (Hartree): 0.186519
Internal energy at 0 K (Hartree): -349.912865
Internal energy at 298.15 K (Hartree): -349.905896
Enthalpy at 298.15 K (Hartree): -349.904952
Free energy at 298.15 K (Hartree): -349.944069
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -2063.6518252691
Atomization energy at 298.15 K (kcal/mol): -2077.9439702531
Atomization enthalpy at 298.15 K (kcal/mol): -2089.798870281
Atomization free energy at 298.15 K (kcal/mol): -1920.8627798281