Molecule SMILES: C1C2C1C1CC3C(C1)C23
Rotational constants A, B, C (GHz): 2.76812, 1.96785, 1.77625
Dipole moment mu (Debye): 0.2064
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 906.7879
Zero-point vibrational energy (Hartree): 0.18818
Internal energy at 0 K (Hartree): -349.958622
Internal energy at 298.15 K (Hartree): -349.952412
Enthalpy at 298.15 K (Hartree): -349.951467
Free energy at 298.15 K (Hartree): -349.988605
Heat capacity at 298.15 K (cal/mol K): 28.159
Atomization energy at 0 K (kcal/mol): -2092.364754582
Atomization energy at 298.15 K (kcal/mol): -2107.1331788971
Atomization enthalpy at 298.15 K (kcal/mol): -2118.987451416
Atomization free energy at 298.15 K (kcal/mol): -1948.8095206521