Molecule SMILES: C1C2CC3CC4C(C12)C34
Rotational constants A, B, C (GHz): 2.75075, 1.88304, 1.57008
Dipole moment mu (Debye): 0.3843
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 956.2128
Zero-point vibrational energy (Hartree): 0.187071
Internal energy at 0 K (Hartree): -349.92061
Internal energy at 298.15 K (Hartree): -349.913953
Enthalpy at 298.15 K (Hartree): -349.913009
Free energy at 298.15 K (Hartree): -349.951122
Heat capacity at 298.15 K (cal/mol K): 29.152
Atomization energy at 0 K (kcal/mol): -2068.5118824741
Atomization energy at 298.15 K (kcal/mol): -2082.9998102661
Atomization enthalpy at 298.15 K (kcal/mol): -2094.854710294
Atomization free energy at 298.15 K (kcal/mol): -1925.2886008051