Molecule SMILES: CCC12CC3C1CCC23
Rotational constants A, B, C (GHz): 2.66624, 1.48914, 1.27514
Dipole moment mu (Debye): 0.2273
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3612
Electronic spatial extent r2 (Bohr^2): 1140.93
Zero-point vibrational energy (Hartree): 0.207977
Internal energy at 0 K (Hartree): -351.134967
Internal energy at 298.15 K (Hartree): -351.126833
Enthalpy at 298.15 K (Hartree): -351.125888
Free energy at 298.15 K (Hartree): -351.167571
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -2202.6802092731
Atomization energy at 298.15 K (kcal/mol): -2218.0184117601
Atomization enthalpy at 298.15 K (kcal/mol): -2231.058676289
Atomization free energy at 298.15 K (kcal/mol): -2047.3987146601