Molecule SMILES: C1C2C3CC4C1C4C23
Rotational constants A, B, C (GHz): 3.14186, 3.05109, 2.44877
Dipole moment mu (Debye): 0.0747
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 688.965
Zero-point vibrational energy (Hartree): 0.158724
Internal energy at 0 K (Hartree): -310.675346
Internal energy at 298.15 K (Hartree): -310.670031
Enthalpy at 298.15 K (Hartree): -310.669087
Free energy at 298.15 K (Hartree): -310.70428
Heat capacity at 298.15 K (cal/mol K): 23.635
Atomization energy at 0 K (kcal/mol): -1818.79718596
Atomization energy at 298.15 K (kcal/mol): -1831.4609450891
Atomization enthalpy at 298.15 K (kcal/mol): -1841.537484611
Atomization free energy at 298.15 K (kcal/mol): -1697.081775266