Molecule SMILES: C1C2CC3C4CC3C2C14
Rotational constants A, B, C (GHz): 3.0317, 2.07076, 1.76806
Dipole moment mu (Debye): 0.1321
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3576
Electronic spatial extent r2 (Bohr^2): 883.5317
Zero-point vibrational energy (Hartree): 0.188366
Internal energy at 0 K (Hartree): -349.949742
Internal energy at 298.15 K (Hartree): -349.943918
Enthalpy at 298.15 K (Hartree): -349.942974
Free energy at 298.15 K (Hartree): -349.979411
Heat capacity at 298.15 K (cal/mol K): 26.81
Atomization energy at 0 K (kcal/mol): -2086.7924746621
Atomization energy at 298.15 K (kcal/mol): -2101.8031174511
Atomization enthalpy at 298.15 K (kcal/mol): -2113.658017479
Atomization free energy at 298.15 K (kcal/mol): -1943.0402029061