Molecule SMILES: C1CC23CC4(CCC24)C13
Rotational constants A, B, C (GHz): 2.7219, 1.81291, 1.5778
Dipole moment mu (Debye): 1.1985
Isotropic polarizability alpha (Bohr^3): 92.09
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1391
Electronic spatial extent r2 (Bohr^2): 966.8954
Zero-point vibrational energy (Hartree): 0.185246
Internal energy at 0 K (Hartree): -349.876292
Internal energy at 298.15 K (Hartree): -349.869273
Enthalpy at 298.15 K (Hartree): -349.868329
Free energy at 298.15 K (Hartree): -349.906915
Heat capacity at 298.15 K (cal/mol K): 30.822
Atomization energy at 0 K (kcal/mol): -2040.701938612
Atomization energy at 298.15 K (kcal/mol): -2054.9627081461
Atomization enthalpy at 298.15 K (kcal/mol): -2066.817608174
Atomization free energy at 298.15 K (kcal/mol): -1897.5483104421