Molecule SMILES: C1CC2C3C4C1C4C23
Rotational constants A, B, C (GHz): 3.33048, 2.89538, 2.03782
Dipole moment mu (Debye): 0.051
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 732.0472
Zero-point vibrational energy (Hartree): 0.157445
Internal energy at 0 K (Hartree): -310.616514
Internal energy at 298.15 K (Hartree): -310.610575
Enthalpy at 298.15 K (Hartree): -310.609631
Free energy at 298.15 K (Hartree): -310.646723
Heat capacity at 298.15 K (cal/mol K): 24.801
Atomization energy at 0 K (kcal/mol): -1781.879576472
Atomization energy at 298.15 K (kcal/mol): -1794.151769985
Atomization enthalpy at 298.15 K (kcal/mol): -1804.228309507
Atomization free energy at 298.15 K (kcal/mol): -1660.9642397531