Molecule SMILES: C1C2CC3CCC3C12
Rotational constants A, B, C (GHz): 3.46765, 2.20209, 1.80261
Dipole moment mu (Debye): 0.263
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 828.8158
Zero-point vibrational energy (Hartree): 0.18061
Internal energy at 0 K (Hartree): -311.857965
Internal energy at 298.15 K (Hartree): -311.851496
Enthalpy at 298.15 K (Hartree): -311.850552
Free energy at 298.15 K (Hartree): -311.888219
Heat capacity at 298.15 K (cal/mol K): 27.185
Atomization energy at 0 K (kcal/mol): -1933.049632117
Atomization energy at 298.15 K (kcal/mol): -1946.7663513481
Atomization enthalpy at 298.15 K (kcal/mol): -1958.02888288
Atomization free energy at 298.15 K (kcal/mol): -1798.791571531