Molecule SMILES: CC1C2CC3C(C)C2C13
Rotational constants A, B, C (GHz): 3.66753, 1.2904, 1.22574
Dipole moment mu (Debye): 0.1
Isotropic polarizability alpha (Bohr^3): 89.13
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0955
HOMO-LUMO gap (Hartree): 0.3597
Electronic spatial extent r2 (Bohr^2): 1164.1292
Zero-point vibrational energy (Hartree): 0.208124
Internal energy at 0 K (Hartree): -351.131208
Internal energy at 298.15 K (Hartree): -351.123273
Enthalpy at 298.15 K (Hartree): -351.122328
Free energy at 298.15 K (Hartree): -351.163073
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -2200.3214029421
Atomization energy at 298.15 K (kcal/mol): -2215.7844797201
Atomization enthalpy at 298.15 K (kcal/mol): -2228.824744249
Atomization free energy at 298.15 K (kcal/mol): -2044.5761791781